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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:21:54 UTC

Update Date

2021-10-01 22:55:09 UTC

HMDB ID

HMDB0256782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pro-phe-arg-mca

Description

Pro-phe-arg-mca belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Pro-phe-arg-mca. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pro-phe-arg-mca is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pro-phe-arg-mca is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112119222D          

 42 45  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
M  END

HMDB0256782
     RDKit          3D
Pro-phe-arg-mca
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.6769   -5.7063   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -5.2792   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -6.1525   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -5.6599   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -6.5186    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -4.3819   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -3.4992   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -2.1693   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.2185   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.1572   -1.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    0.5910   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    2.0692   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.7211   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    4.2184   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    4.9251   -1.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    6.1103   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    6.8499   -0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    6.6820   -0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.3589    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.4772    1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    0.0204    0.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.2233    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -0.1395   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.6043    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    0.4660    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.1921    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.5101    3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -0.7791    4.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -0.3398    4.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369    0.3700    3.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    0.6466    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -0.8612    0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -0.0552   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    1.0346   -1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -0.4265   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.7443   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006   -0.1578   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318    0.9666   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    0.5757   -2.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -1.6694   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -3.0239   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -3.9320   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3863   -1.8250   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    0.8195   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.0078   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    2.5831   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5890    2.3177   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    2.6408   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    4.6272   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    4.3424   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8745    6.4105   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    6.9909   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    6.7824    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.0927    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -1.5981    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.6432    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.4169    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.8390    4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.3258    5.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -0.5398    4.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056    0.7106    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229    1.2005    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -1.7564    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -1.3668   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3095    0.2666   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4705   -0.9475   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801   -3.3713   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 11 19  1  0
 19 20  2  0
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 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
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 24 32  1  0
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 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  9 40  2  0
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 42  7  1  0
 31 26  1  0
 39 35  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
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 14 54  1  0
 14 55  1  0
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 21 60  1  0
 24 61  1  0
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 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
M  END


  Mrv1652309112119222D          

 42 45  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256782

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N7O5/c1-18-15-26(38)42-25-17-20(11-12-21(18)25)35-23(10-6-14-34-30(31)32)28(40)37-29(41)24(16-19-7-3-2-4-8-19)36-27(39)22-9-5-13-33-22/h2-4,7-8,11-12,15,17,22-24,33,35H,5-6,9-10,13-14,16H2,1H3,(H,36,39)(H4,31,32,34)(H,37,40,41)

> <INCHI_KEY>
URNKXHHGSVKUKV-UHFFFAOYSA-N

> <FORMULA>
C30H37N7O5

> <MOLECULAR_WEIGHT>
575.67

> <EXACT_MASS>
575.285617319

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.44850021962219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[(diaminomethylidene)amino]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanoyl}-3-phenyl-2-[(pyrrolidin-2-yl)formamido]propanamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.5405991285088055

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.495646134035738

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.556335342691131

> <JCHEM_PKA_STRONGEST_BASIC>
10.965778539989227

> <JCHEM_POLAR_SURFACE_AREA>
190.02999999999997

> <JCHEM_REFRACTIVITY>
158.461

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[(diaminomethylidene)amino]-2-[(4-methyl-2-oxochromen-7-yl)amino]pentanoyl}-3-phenyl-2-(pyrrolidin-2-ylformamido)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256782
     RDKit          3D
Pro-phe-arg-mca
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.6769   -5.7063   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -5.2792   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -6.1525   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -5.6599   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -6.5186    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -4.3819   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -3.4992   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -2.1693   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.2185   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.1572   -1.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    0.5910   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    2.0692   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.7211   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3293    0.3589    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.4772    1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    0.0204    0.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.2233    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -0.1395   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.6043    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    0.4660    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.1921    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.5101    3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -0.7791    4.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -0.3398    4.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369    0.3700    3.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    0.6466    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -0.8612    0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -0.0552   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    1.0346   -1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -0.4265   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.7443   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006   -0.1578   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318    0.9666   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    0.5757   -2.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -1.6694   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -3.0239   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -3.9320   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -5.2971    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -5.4632   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -6.8214   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -7.2096   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.8250   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    0.8195   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.0078   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    2.5831   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    2.2106   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.3177   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    2.6408   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    4.6272   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    4.3424   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    7.7978   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    6.4105   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    6.9909   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    6.7824    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.0927    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -1.5981    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.6432    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.4169    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.8390    4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.3258    5.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -0.5398    4.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056    0.7106    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229    1.2005    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -1.7564    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -1.3668   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710   -1.8504   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.3914    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095    0.2666   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9169   -0.8802   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    1.9336   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182    1.0937   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    1.3994   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   -0.9475   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801   -3.3713   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  9 40  2  0
 40 41  1  0
 41 42  2  0
 42  2  1  0
 42  7  1  0
 31 26  1  0
 39 35  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
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 17 56  1  0
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 21 60  1  0
 24 61  1  0
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 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      10.669   0.000   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.249  -3.215   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.773  -4.680   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.233  -4.680   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.757  -3.215   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0256782
HETATM    1  C1  UNL     1       6.677  -5.706  -0.572  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.276  -5.279  -0.501  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.237  -6.152  -0.261  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.930  -5.660  -0.206  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.038  -6.519   0.017  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.693  -4.382  -0.380  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.651  -3.499  -0.613  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.400  -2.169  -0.795  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.392  -1.219  -1.043  1.00  0.00           C  
HETATM   10  N1  UNL     1       4.056   0.157  -1.216  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.664   0.591  -1.031  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.641   2.069  -1.308  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.313   2.721  -1.171  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.472   4.218  -1.469  1.00  0.00           C  
HETATM   15  N2  UNL     1       0.218   4.925  -1.346  1.00  0.00           N  
HETATM   16  C12 UNL     1       0.219   6.110  -0.841  1.00  0.00           C  
HETATM   17  N3  UNL     1      -0.985   6.850  -0.697  1.00  0.00           N  
HETATM   18  N4  UNL     1       1.456   6.682  -0.420  1.00  0.00           N  
HETATM   19  C13 UNL     1       2.329   0.359   0.390  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.292   0.477   1.242  1.00  0.00           O  
HETATM   21  N5  UNL     1       1.074   0.020   0.912  1.00  0.00           N  
HETATM   22  C14 UNL     1      -0.112  -0.223   0.176  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.164  -0.139  -1.059  1.00  0.00           O  
HETATM   24  C15 UNL     1      -1.349  -0.604   0.960  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.599   0.466   1.966  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.795   0.192   2.805  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.629  -0.510   3.962  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.735  -0.779   4.747  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.983  -0.340   4.359  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.137   0.370   3.186  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.023   0.647   2.385  1.00  0.00           C  
HETATM   32  N6  UNL     1      -2.474  -0.861   0.111  1.00  0.00           N  
HETATM   33  C23 UNL     1      -2.962  -0.055  -0.928  1.00  0.00           C  
HETATM   34  O5  UNL     1      -2.409   1.035  -1.198  1.00  0.00           O  
HETATM   35  C24 UNL     1      -4.141  -0.426  -1.764  1.00  0.00           C  
HETATM   36  C25 UNL     1      -5.366  -0.744  -0.976  1.00  0.00           C  
HETATM   37  C26 UNL     1      -6.501  -0.158  -1.791  1.00  0.00           C  
HETATM   38  C27 UNL     1      -5.832   0.967  -2.523  1.00  0.00           C  
HETATM   39  N7  UNL     1      -4.453   0.576  -2.742  1.00  0.00           N  
HETATM   40  C28 UNL     1       5.690  -1.669  -1.104  1.00  0.00           C  
HETATM   41  C29 UNL     1       5.966  -3.024  -0.921  1.00  0.00           C  
HETATM   42  C30 UNL     1       4.959  -3.932  -0.678  1.00  0.00           C  
HETATM   43  H1  UNL     1       7.262  -5.297   0.301  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.181  -5.463  -1.511  1.00  0.00           H  
HETATM   45  H3  UNL     1       6.689  -6.821  -0.460  1.00  0.00           H  
HETATM   46  H4  UNL     1       4.451  -7.210  -0.118  1.00  0.00           H  
HETATM   47  H5  UNL     1       2.386  -1.825  -0.747  1.00  0.00           H  
HETATM   48  H6  UNL     1       4.807   0.819  -1.469  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.035   0.008  -1.681  1.00  0.00           H  
HETATM   50  H8  UNL     1       3.377   2.583  -0.660  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.957   2.211  -2.380  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.589   2.318  -1.940  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.828   2.641  -0.200  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.169   4.627  -0.719  1.00  0.00           H  
HETATM   55  H13 UNL     1       1.910   4.342  -2.486  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.990   7.798  -0.305  1.00  0.00           H  
HETATM   57  H15 UNL     1      -1.874   6.411  -1.000  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.157   6.991  -1.114  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.638   6.782   0.597  1.00  0.00           H  
HETATM   60  H18 UNL     1       0.990  -0.093   1.976  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.040  -1.598   1.414  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.723   0.643   2.603  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.751   1.417   1.388  1.00  0.00           H  
HETATM   64  H22 UNL     1      -1.642  -0.839   4.237  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.663  -1.326   5.664  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.850  -0.540   4.955  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.106   0.711   2.881  1.00  0.00           H  
HETATM   68  H26 UNL     1      -4.123   1.200   1.465  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.004  -1.756   0.281  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.890  -1.367  -2.344  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.571  -1.850  -0.927  1.00  0.00           H  
HETATM   72  H30 UNL     1      -5.380  -0.391   0.052  1.00  0.00           H  
HETATM   73  H31 UNL     1      -7.309   0.267  -1.159  1.00  0.00           H  
HETATM   74  H32 UNL     1      -6.917  -0.880  -2.503  1.00  0.00           H  
HETATM   75  H33 UNL     1      -5.910   1.934  -1.991  1.00  0.00           H  
HETATM   76  H34 UNL     1      -6.318   1.094  -3.519  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.809   1.399  -2.730  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.471  -0.948  -1.296  1.00  0.00           H  
HETATM   79  H37 UNL     1       6.980  -3.371  -0.971  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   46
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   42
CONECT    8    9   47
CONECT    9   10   40   40
CONECT   10   11   48
CONECT   11   12   19   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   56   57
CONECT   18   58   59
CONECT   19   20   20   21
CONECT   21   22   60
CONECT   22   23   23   24
CONECT   24   25   32   61
CONECT   25   26   62   63
CONECT   26   27   27   31
CONECT   27   28   64
CONECT   28   29   29   65
CONECT   29   30   66
CONECT   30   31   31   67
CONECT   31   68
CONECT   32   33   69
CONECT   33   34   34   35
CONECT   35   36   39   70
CONECT   36   37   71   72
CONECT   37   38   73   74
CONECT   38   39   75   76
CONECT   39   77
CONECT   40   41   78
CONECT   41   42   42   79
END

HMDB0256782
     RDKit          3D
Pro-phe-arg-mca
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.6769   -5.7063   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -5.2792   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -6.1525   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -5.6599   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -6.5186    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -4.3819   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -3.4992   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -2.1693   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.2185   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.1572   -1.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    0.5910   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    2.0692   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.7211   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    4.2184   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    4.9251   -1.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    6.1103   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    6.8499   -0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    6.6820   -0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.3589    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.4772    1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    0.0204    0.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.2233    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -0.1395   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.6043    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    0.4660    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.1921    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.5101    3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -0.7791    4.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -0.3398    4.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369    0.3700    3.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    0.6466    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -0.8612    0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -0.0552   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    1.0346   -1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -0.4265   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.7443   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006   -0.1578   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318    0.9666   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    0.5757   -2.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -1.6694   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -3.0239   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -3.9320   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -5.2971    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -5.4632   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -6.8214   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -7.2096   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.8250   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    0.8195   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.0078   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    2.5831   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    2.2106   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.3177   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    2.6408   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    4.6272   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    4.3424   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    7.7978   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    6.4105   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    6.9909   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    6.7824    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.0927    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -1.5981    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.6432    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.4169    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.8390    4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.3258    5.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -0.5398    4.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056    0.7106    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229    1.2005    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -1.7564    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -1.3668   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710   -1.8504   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.3914    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095    0.2666   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9169   -0.8802   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    1.9336   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182    1.0937   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    1.3994   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   -0.9475   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801   -3.3713   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  9 40  2  0
 40 41  1  0
 41 42  2  0
 42  2  1  0
 42  7  1  0
 31 26  1  0
 39 35  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 21 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Carbamimidamido-N-(2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-phenylpropanoyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanimidate	HMDB

Chemical Formula

C₃₀H₃₇N₇O₅

Average Molecular Weight

575.67

Monoisotopic Molecular Weight

575.285617319

IUPAC Name

N-{5-[(diaminomethylidene)amino]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanoyl}-3-phenyl-2-[(pyrrolidin-2-yl)formamido]propanamide

Traditional Name

N-{5-[(diaminomethylidene)amino]-2-[(4-methyl-2-oxochromen-7-yl)amino]pentanoyl}-3-phenyl-2-(pyrrolidin-2-ylformamido)propanamide

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1)=C2

InChI Identifier

InChI=1S/C30H37N7O5/c1-18-15-26(38)42-25-17-20(11-12-21(18)25)35-23(10-6-14-34-30(31)32)28(40)37-29(41)24(16-19-7-3-2-4-8-19)36-27(39)22-9-5-13-33-22/h2-4,7-8,11-12,15,17,22-24,33,35H,5-6,9-10,13-14,16H2,1H3,(H,36,39)(H4,31,32,34)(H,37,40,41)

InChI Key

URNKXHHGSVKUKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Coumarin
Amphetamine or derivatives
Benzopyran
1-benzopyran
Pyranone
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Pyrrolidine
Guanidine
Lactone
N-acylimine
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Organic oxygen compound
Imine
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.01	ALOGPS
logP	0.54	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	10.97	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	190.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	158.46 m³·mol⁻¹	ChemAxon
Polarizability	61.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.861	30932474
DeepCCS	[M-H]-	223.465	30932474
DeepCCS	[M-2H]-	256.35	30932474
DeepCCS	[M+Na]+	231.773	30932474
AllCCS	[M+H]+	233.0	32859911
AllCCS	[M+H-H2O]+	231.8	32859911
AllCCS	[M+NH4]+	234.0	32859911
AllCCS	[M+Na]+	234.3	32859911
AllCCS	[M-H]-	218.2	32859911
AllCCS	[M+Na-2H]-	220.3	32859911
AllCCS	[M+HCOO]-	222.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.17 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3308 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1030.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	317.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	356.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	918.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	837.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	945.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	414.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	585.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	101.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pro-phe-arg-mca	CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1)=C2	5761.4	Standard polar	33892256
Pro-phe-arg-mca	CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1)=C2	3618.9	Standard non polar	33892256
Pro-phe-arg-mca	CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1)=C2	5477.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pro-phe-arg-mca,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	5404.9	Semi standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	4609.9	Standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	8404.1	Standard polar	33892256
Pro-phe-arg-mca,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5114.6	Semi standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4567.1	Standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	8564.4	Standard polar	33892256
Pro-phe-arg-mca,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5209.5	Semi standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4473.3	Standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	8611.4	Standard polar	33892256
Pro-phe-arg-mca,1TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5186.6	Semi standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4593.8	Standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	8606.8	Standard polar	33892256
Pro-phe-arg-mca,1TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	5249.7	Semi standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	4616.3	Standard non polar	33892256
Pro-phe-arg-mca,1TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	8524.8	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	5443.5	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	4465.9	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	7867.7	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5026.1	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4478.8	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8296.0	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5079.2	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4527.5	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8256.8	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #12	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5072.6	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #12	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4551.0	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #12	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8261.5	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5169.1	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4489.0	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	8047.8	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	5287.8	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	4627.8	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	8125.9	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5239.1	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4430.7	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	8093.3	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5227.1	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4536.9	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	8092.5	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #6	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	5287.0	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #6	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	4574.5	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #6	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	8074.1	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4946.8	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4400.8	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8256.5	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4936.2	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4498.1	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8245.1	Standard polar	33892256
Pro-phe-arg-mca,2TMS,isomer #9	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5018.4	Semi standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #9	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4535.1	Standard non polar	33892256
Pro-phe-arg-mca,2TMS,isomer #9	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8221.0	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5194.7	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4314.7	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	7374.7	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5111.9	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4466.5	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	7808.6	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5108.2	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4552.2	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	7804.1	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #12	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	5152.0	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #12	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	4583.5	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #12	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	7819.4	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #13	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5077.7	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #13	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4438.3	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #13	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7747.1	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #14	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5118.7	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #14	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4482.7	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #14	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7756.9	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #15	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5143.0	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #15	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4495.1	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #15	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7754.8	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #16	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4818.6	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #16	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4406.1	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #16	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7915.2	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #17	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4882.7	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #17	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4446.2	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #17	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7919.8	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #18	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4919.6	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #18	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4467.7	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #18	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7919.3	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #19	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4969.2	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #19	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4507.0	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #19	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7959.5	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	5254.9	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	4464.7	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	7322.9	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5261.5	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4288.6	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	7401.2	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5266.2	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4379.5	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	7402.7	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	5317.4	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	4424.4	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	7412.0	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5039.4	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4483.3	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	7769.5	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4996.4	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4341.5	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7710.2	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4993.8	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4422.9	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7699.7	Standard polar	33892256
Pro-phe-arg-mca,3TMS,isomer #9	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5041.5	Semi standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #9	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4458.7	Standard non polar	33892256
Pro-phe-arg-mca,3TMS,isomer #9	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7717.5	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5018.3	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4298.7	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	6873.7	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5169.5	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4337.7	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7006.2	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5205.1	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4341.2	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7007.9	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #12	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4896.4	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #12	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4355.1	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #12	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7460.2	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #13	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4915.4	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #13	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4408.8	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #13	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7454.0	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #14	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4995.6	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #14	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4427.8	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #14	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7484.9	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #15	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4848.6	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #15	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4330.7	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #15	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7388.3	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #16	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4906.6	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #16	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4358.8	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #16	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7417.6	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #17	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4963.5	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #17	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4370.3	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #17	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7409.8	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #18	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4980.1	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #18	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4459.4	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #18	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7490.4	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #19	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5041.9	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #19	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4496.0	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #19	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7516.4	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5031.8	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4175.7	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	6969.8	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #20	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5072.9	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #20	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4495.1	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #20	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7512.6	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #21	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5030.2	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #21	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4450.3	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #21	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7446.4	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #22	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4821.3	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #22	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4407.7	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #22	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7635.2	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #3	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5020.5	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #3	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4244.5	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #3	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	6965.5	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #4	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5077.6	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #4	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4275.4	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #4	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=C12	6997.5	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	5151.6	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	4488.4	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	6781.4	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #6	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5106.1	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #6	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4318.4	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #6	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	6891.5	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #7	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	5090.3	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #7	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	4387.2	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #7	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)=CC=C12	6893.7	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	5156.6	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	4428.5	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C)=CC=C12	6926.5	Standard polar	33892256
Pro-phe-arg-mca,4TMS,isomer #9	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5124.7	Semi standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #9	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4294.0	Standard non polar	33892256
Pro-phe-arg-mca,4TMS,isomer #9	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	6983.7	Standard polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	5612.6	Semi standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	4751.8	Standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	8296.7	Standard polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	5368.1	Semi standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	4717.4	Standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	8473.0	Standard polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	5406.0	Semi standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	4633.0	Standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	8469.7	Standard polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	5424.3	Semi standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	4738.4	Standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	8479.9	Standard polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)=CC=C12	5471.4	Semi standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)=CC=C12	4767.9	Standard non polar	33892256
Pro-phe-arg-mca,1TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)=CC=C12	8524.2	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	5818.2	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	4746.7	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	7557.5	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5420.3	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4776.3	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8092.0	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5467.9	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4808.7	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #11	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8146.9	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #12	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5473.3	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #12	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4835.3	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #12	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8168.5	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	5570.2	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	4766.4	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	7917.0	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	5662.5	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	4884.9	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)=CC=C12	7965.0	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	5589.8	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	4717.8	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	7925.0	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	5614.2	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	4805.5	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)=CC=C12	7927.0	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)=CC=C12	5675.8	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)=CC=C12	4837.5	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)=CC=C12	7997.1	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5337.8	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4716.4	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8081.5	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5376.7	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4793.0	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)C3CCCN3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8079.9	Standard polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #9	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5427.9	Semi standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #9	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4823.9	Standard non polar	33892256
Pro-phe-arg-mca,2TBDMS,isomer #9	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8147.3	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78178671

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Blarinasin-1

General function:: Not Available
Specific function:: A kallikrein-like protease. It preferentially converts human high-molecular-weight kininogen (HK) to bradykinin. Displays broad substrate specificity in vitro, with highest activity toward Boc-Val-Leu-Lys-MCA, Boc-Glu-Lys-Lys-MCA, Boc-Glu(OBzl)-Ala-Arg-MCA, Boc-Val-Pro-Arg-MCA, ZPhe-Arg-MCA and Pro-Phe-Arg-MCA. Has preference for Arg and Lys in position P1 and hydrophobic residues in position P2. Is not toxic to mice.
Gene Name:: KLK1
Uniprot ID:: Q5FBW2
Molecular weight:: 30963.165

Enzyme Details

2. Factor V activator

General function:: Not Available
Specific function:: Venom serine protease that converts factor V (F5) to the active form Va in the presence of calcium ions and phospholipids. It cleaves the Arg(1545)-Ser(1546) linkage in the human factor V molecule. Has hydrolytic activities against BAEE (1.2 U/mg), TAME, and Pro-Phe-Arg-MCA (4.9 U/mg). Shows coagulant activity.
Gene Name:: Not Available
Uniprot ID:: Q9PT41
Molecular weight:: 28594.75

Showing metabocard for Pro-phe-arg-mca (HMDB0256782)

MOL for HMDB0256782 (Pro-phe-arg-mca)

3D MOL for HMDB0256782 (Pro-phe-arg-mca)

3D SDF for HMDB0256782 (Pro-phe-arg-mca)

3D-SDF for HMDB0256782 (Pro-phe-arg-mca)

PDB for HMDB0256782 (Pro-phe-arg-mca)

3D PDB for HMDB0256782 (Pro-phe-arg-mca)

SMILES for HMDB0256782 (Pro-phe-arg-mca)

INCHI for HMDB0256782 (Pro-phe-arg-mca)

Structure for HMDB0256782 (Pro-phe-arg-mca)

3D Structure for HMDB0256782 (Pro-phe-arg-mca)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes