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Showing metabocard for DN-isobutylamide (HMDB0251551)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:54:57 UTC
Update Date2021-09-26 23:03:36 UTC
HMDB IDHMDB0251551
Secondary Accession NumbersNone
Metabolite Identification
Common NameDN-isobutylamide
DescriptionDN-isobutylamide belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on DN-isobutylamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dn-isobutylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DN-isobutylamide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251551 (DN-isobutylamide)


  Mrv1652309112110552D          

 31 32  0  0  0  0            999 V2000
   -1.1604   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -6.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -6.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -6.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -5.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -5.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -7.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -7.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385   -8.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231   -9.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -9.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  2  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
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251551 (DN-isobutylamide)

HMDB0251551
     RDKit          3D
DN-isobutylamide
 63 64  0  0  0  0  0  0  0  0999 V2000
    6.0245    0.2037    5.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -0.8896    4.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599   -2.0598    4.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -1.2414    3.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -0.0941    3.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -0.0226    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -1.0816    2.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.2404    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    1.3261    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.9956    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.2355    1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    1.4805   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    2.3449   -1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    0.9337   -0.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.5038   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    2.8441   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    2.5693   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    2.4726   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502    2.0440   -0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    1.8677    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161    2.1840    0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.7071   -3.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    1.2088   -3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -0.5168   -3.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -1.0522   -4.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -2.5232   -4.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.5095   -4.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -1.5156   -3.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -2.3641   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -2.3247   -1.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -3.2652   -1.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    0.1958    6.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    0.0611    5.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    1.1948    4.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -0.4846    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413   -2.1238    4.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352   -1.9845    6.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1764   -1.6819    4.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    0.8019    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    2.0136    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    1.7013    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    0.7507   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    2.3951    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.7117    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -0.2076    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.2902   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.8248   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    3.2302   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    3.5311   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    2.6955   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932    1.4925    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    2.1485    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.6346   -5.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -0.8484   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531   -3.0759   -4.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -2.8744   -6.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -2.1185   -5.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -3.5060   -4.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -1.1053   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -1.6309   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -2.9790   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
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 17 18  2  0
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 19 20  2  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 21 17  1  0
 28 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
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 11 47  1  0
 14 48  1  0
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 16 50  1  0
 16 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 25 55  1  0
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 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
M  END
Download

3D SDF for HMDB0251551 (DN-isobutylamide)


  Mrv1652309112110552D          

 31 32  0  0  0  0            999 V2000
   -1.1604   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -6.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -6.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -6.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -5.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -5.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -7.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -7.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385   -8.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231   -9.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -9.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  2  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
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251551

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N6O5/c1-12(2)9-23-17(28)6-5-16(27)19(30)25-14(8-13-10-22-11-24-13)20(31)26-7-3-4-15(26)18(21)29/h10-12,14-16,27H,3-9H2,1-2H3,(H2,21,29)(H,22,24)(H,23,28)(H,25,30)

> <INCHI_KEY>
XVTARERDLIZSBS-UHFFFAOYSA-N

> <FORMULA>
C20H32N6O5

> <MOLECULAR_WEIGHT>
436.513

> <EXACT_MASS>
436.243418154

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8251437108613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-hydroxy-N'-(2-methylpropyl)pentanediamide

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-2.5421026233333324

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.948774695733672

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.056837711227509

> <JCHEM_PKA_STRONGEST_BASIC>
6.743015294647235

> <JCHEM_POLAR_SURFACE_AREA>
170.51

> <JCHEM_REFRACTIVITY>
111.76109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-N'-(2-methylpropyl)pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251551 (DN-isobutylamide)

HMDB0251551
     RDKit          3D
DN-isobutylamide
 63 64  0  0  0  0  0  0  0  0999 V2000
    6.0245    0.2037    5.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -0.8896    4.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599   -2.0598    4.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -1.2414    3.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -0.0941    3.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -0.0226    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -1.0816    2.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.2404    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    1.3261    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.9956    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.2355    1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    1.4805   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    2.3449   -1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    0.9337   -0.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.5038   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    2.8441   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    2.5693   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    2.4726   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502    2.0440   -0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    1.8677    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161    2.1840    0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.7071   -3.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    1.2088   -3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -0.5168   -3.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -1.0522   -4.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -2.5232   -4.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.5095   -4.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -1.5156   -3.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -2.3641   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -2.3247   -1.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -3.2652   -1.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    0.1958    6.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    0.0611    5.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    1.1948    4.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -0.4846    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413   -2.1238    4.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352   -1.9845    6.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631   -3.0029    4.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -2.0108    2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -1.6819    4.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    0.8019    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    2.0136    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    1.7013    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    0.7507   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    2.3951    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.7117    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -0.2076    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.2902   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.8248   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    3.2302   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    3.5311   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    2.6955   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932    1.4925    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    2.1485    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.6346   -5.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -0.8484   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531   -3.0759   -4.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -2.8744   -6.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -2.1185   -5.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -3.5060   -4.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -1.1053   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -1.6309   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -2.9790   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 21 17  1  0
 28 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
M  END
Download

PDB for HMDB0251551 (DN-isobutylamide)

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      -2.166 -14.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.832 -14.986   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.832 -16.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.501 -14.216   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.835 -14.986   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.169 -14.216   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.169 -12.676   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.502 -14.986   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.836 -14.216   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.170 -14.986   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.503 -14.216   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.598 -12.970   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       9.837 -14.986   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.171 -14.216   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.171 -12.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.837 -11.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.430 -12.532   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.400 -11.388   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.170 -10.054   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.676 -10.374   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.504 -14.986   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.504 -16.526   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      13.838 -14.216   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.999 -12.684   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.505 -12.364   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.275 -13.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.245 -14.842   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.565 -16.349   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.030 -16.824   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      14.421 -17.379   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       7.170 -16.526   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   14   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   10                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END
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3D PDB for HMDB0251551 (DN-isobutylamide)

COMPND    HMDB0251551
HETATM    1  C1  UNL     1       6.024   0.204   5.341  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.157  -0.890   4.322  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.860  -2.060   4.938  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.789  -1.241   3.734  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.239  -0.094   3.098  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.990  -0.023   2.376  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.309  -1.082   2.311  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.586   1.240   1.767  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.623   1.326   0.697  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.204   0.996   0.771  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.194  -0.236   1.094  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.454   1.480  -0.552  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.220   2.345  -1.097  1.00  0.00           O  
HETATM   14  N2  UNL     1      -1.691   0.934  -0.998  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.099   1.504  -2.302  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.818   2.844  -1.929  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.986   2.569  -1.090  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.332   2.473  -1.277  1.00  0.00           C  
HETATM   19  N3  UNL     1      -5.950   2.044  -0.151  1.00  0.00           N  
HETATM   20  C14 UNL     1      -4.952   1.868   0.770  1.00  0.00           C  
HETATM   21  N4  UNL     1      -3.816   2.184   0.202  1.00  0.00           N  
HETATM   22  C15 UNL     1      -2.928   0.707  -3.154  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.124   1.209  -3.388  1.00  0.00           O  
HETATM   24  N5  UNL     1      -2.735  -0.517  -3.802  1.00  0.00           N  
HETATM   25  C16 UNL     1      -3.606  -1.052  -4.844  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.246  -2.523  -4.963  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.757  -2.509  -4.661  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.744  -1.516  -3.495  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.082  -2.364  -2.325  1.00  0.00           C  
HETATM   30  N6  UNL     1      -3.224  -2.325  -1.530  1.00  0.00           N  
HETATM   31  O5  UNL     1      -1.213  -3.265  -1.996  1.00  0.00           O  
HETATM   32  H1  UNL     1       6.877   0.196   6.074  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.113   0.061   5.963  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.004   1.195   4.822  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.802  -0.485   3.488  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.941  -2.124   4.606  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.935  -1.985   6.058  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.363  -3.003   4.647  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.998  -2.011   2.937  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.176  -1.682   4.514  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.768   0.802   3.154  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.344   2.014   2.597  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.579   1.701   1.382  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.118   0.751  -0.207  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.742   2.395   0.253  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.250   1.712   1.546  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.135  -0.208   1.491  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.233   0.290  -0.436  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.189   1.825  -2.804  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.137   3.230  -2.903  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.105   3.531  -1.476  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.887   2.695  -2.162  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.093   1.493   1.805  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.881   2.149   0.743  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.309  -0.635  -5.863  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.649  -0.848  -4.614  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.853  -3.076  -4.242  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.420  -2.874  -6.017  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.230  -2.119  -5.542  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.380  -3.506  -4.376  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.743  -1.105  -3.347  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.307  -1.631  -0.763  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.010  -2.979  -1.684  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41
CONECT    6    7    7    8
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   12   46
CONECT   11   47
CONECT   12   13   13   14
CONECT   14   15   48
CONECT   15   16   22   49
CONECT   16   17   50   51
CONECT   17   18   18   21
CONECT   18   19   52
CONECT   19   20   20
CONECT   20   21   53
CONECT   21   54
CONECT   22   23   23   24
CONECT   24   25   28
CONECT   25   26   55   56
CONECT   26   27   57   58
CONECT   27   28   59   60
CONECT   28   29   61
CONECT   29   30   31   31
CONECT   30   62   63
END
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SMILES for HMDB0251551 (DN-isobutylamide)

CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O
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INCHI for HMDB0251551 (DN-isobutylamide)

InChI=1S/C20H32N6O5/c1-12(2)9-23-17(28)6-5-16(27)19(30)25-14(8-13-10-22-11-24-13)20(31)26-7-3-4-15(26)18(21)29/h10-12,14-16,27H,3-9H2,1-2H3,(H2,21,29)(H,22,24)(H,23,28)(H,25,30)
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SynonymsNot Available
Chemical FormulaC20H32N6O5
Average Molecular Weight436.513
Monoisotopic Molecular Weight436.243418154
IUPAC NameN-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-hydroxy-N'-(2-methylpropyl)pentanediamide
Traditional NameN-[1-(2-carbamoylpyrrolidin-1-yl)-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-N'-(2-methylpropyl)pentanediamide
CAS Registry NumberNot Available
SMILES
CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O
InChI Identifier
InChI=1S/C20H32N6O5/c1-12(2)9-23-17(28)6-5-16(27)19(30)25-14(8-13-10-22-11-24-13)20(31)26-7-3-4-15(26)18(21)29/h10-12,14-16,27H,3-9H2,1-2H3,(H2,21,29)(H,22,24)(H,23,28)(H,25,30)
InChI KeyXVTARERDLIZSBS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Histidine or derivatives
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Fatty acyl
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Carboxamide group
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ALOGPS
logP-2.5ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.06ChemAxon
pKa (Strongest Basic)6.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.51 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity111.76 m³·mol⁻¹ChemAxon
Polarizability44.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+195.9830932474
DeepCCS[M-H]-193.56330932474
DeepCCS[M-2H]-227.91330932474
DeepCCS[M+Na]+203.14130932474
AllCCS[M+H]+202.332859911
AllCCS[M+H-H2O]+200.432859911
AllCCS[M+NH4]+204.032859911
AllCCS[M+Na]+204.532859911
AllCCS[M-H]-198.732859911
AllCCS[M+Na-2H]-199.632859911
AllCCS[M+HCOO]-200.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.9443 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.16 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1022.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid173.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid117.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid154.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid273.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid321.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)833.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid634.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid174.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1041.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid214.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate358.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA586.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water155.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DN-isobutylamideCC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O4098.3Standard polar33892256
DN-isobutylamideCC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O3269.3Standard non polar33892256
DN-isobutylamideCC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O4079.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DN-isobutylamide,2TMS,isomer #1CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C3773.3Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #1CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C3549.4Standard non polar33892256
DN-isobutylamide,2TMS,isomer #1CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C5427.0Standard polar33892256
DN-isobutylamide,2TMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3844.7Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3612.0Standard non polar33892256
DN-isobutylamide,2TMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C6001.5Standard polar33892256
DN-isobutylamide,2TMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3801.0Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3553.0Standard non polar33892256
DN-isobutylamide,2TMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C5906.8Standard polar33892256
DN-isobutylamide,2TMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3704.0Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3486.8Standard non polar33892256
DN-isobutylamide,2TMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C5980.8Standard polar33892256
DN-isobutylamide,2TMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3724.1Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3441.3Standard non polar33892256
DN-isobutylamide,2TMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C5912.3Standard polar33892256
DN-isobutylamide,2TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O3869.9Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O3522.9Standard non polar33892256
DN-isobutylamide,2TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O5933.2Standard polar33892256
DN-isobutylamide,2TMS,isomer #5CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3717.8Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #5CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3625.7Standard non polar33892256
DN-isobutylamide,2TMS,isomer #5CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C5542.9Standard polar33892256
DN-isobutylamide,2TMS,isomer #6CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3656.4Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #6CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3559.8Standard non polar33892256
DN-isobutylamide,2TMS,isomer #6CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C5427.4Standard polar33892256
DN-isobutylamide,2TMS,isomer #7CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C3916.6Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #7CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C3625.8Standard non polar33892256
DN-isobutylamide,2TMS,isomer #7CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C5515.4Standard polar33892256
DN-isobutylamide,2TMS,isomer #8CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3870.7Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #8CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3656.4Standard non polar33892256
DN-isobutylamide,2TMS,isomer #8CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C5407.6Standard polar33892256
DN-isobutylamide,2TMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C3603.5Semi standard non polar33892256
DN-isobutylamide,2TMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C3527.4Standard non polar33892256
DN-isobutylamide,2TMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C5959.1Standard polar33892256
DN-isobutylamide,3TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3663.2Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3581.7Standard non polar33892256
DN-isobutylamide,3TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C5101.2Standard polar33892256
DN-isobutylamide,3TMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3751.9Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3687.4Standard non polar33892256
DN-isobutylamide,3TMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5075.1Standard polar33892256
DN-isobutylamide,3TMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3768.5Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3639.4Standard non polar33892256
DN-isobutylamide,3TMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C5106.0Standard polar33892256
DN-isobutylamide,3TMS,isomer #12CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3714.8Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #12CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3633.0Standard non polar33892256
DN-isobutylamide,3TMS,isomer #12CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4976.4Standard polar33892256
DN-isobutylamide,3TMS,isomer #13CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3939.2Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #13CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3710.7Standard non polar33892256
DN-isobutylamide,3TMS,isomer #13CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C5058.1Standard polar33892256
DN-isobutylamide,3TMS,isomer #14CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C3718.8Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #14CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C3624.2Standard non polar33892256
DN-isobutylamide,3TMS,isomer #14CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C5629.8Standard polar33892256
DN-isobutylamide,3TMS,isomer #2CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3658.3Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #2CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3542.1Standard non polar33892256
DN-isobutylamide,3TMS,isomer #2CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C5014.8Standard polar33892256
DN-isobutylamide,3TMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C3830.4Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C3612.8Standard non polar33892256
DN-isobutylamide,3TMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C5105.7Standard polar33892256
DN-isobutylamide,3TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3777.0Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3617.3Standard non polar33892256
DN-isobutylamide,3TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C4968.2Standard polar33892256
DN-isobutylamide,3TMS,isomer #5CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C3619.6Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #5CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C3497.8Standard non polar33892256
DN-isobutylamide,3TMS,isomer #5CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C5635.9Standard polar33892256
DN-isobutylamide,3TMS,isomer #6CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3781.4Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #6CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3577.5Standard non polar33892256
DN-isobutylamide,3TMS,isomer #6CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C5657.7Standard polar33892256
DN-isobutylamide,3TMS,isomer #7CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3804.8Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #7CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C3537.0Standard non polar33892256
DN-isobutylamide,3TMS,isomer #7CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C5605.0Standard polar33892256
DN-isobutylamide,3TMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3572.0Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3614.2Standard non polar33892256
DN-isobutylamide,3TMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5113.4Standard polar33892256
DN-isobutylamide,3TMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3802.5Semi standard non polar33892256
DN-isobutylamide,3TMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3687.6Standard non polar33892256
DN-isobutylamide,3TMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C5196.0Standard polar33892256
DN-isobutylamide,4TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3581.4Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3604.2Standard non polar33892256
DN-isobutylamide,4TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4690.8Standard polar33892256
DN-isobutylamide,4TMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3860.9Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3782.4Standard non polar33892256
DN-isobutylamide,4TMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4797.5Standard polar33892256
DN-isobutylamide,4TMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3836.7Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3743.8Standard non polar33892256
DN-isobutylamide,4TMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4722.8Standard polar33892256
DN-isobutylamide,4TMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3747.1Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3675.1Standard non polar33892256
DN-isobutylamide,4TMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C4819.2Standard polar33892256
DN-isobutylamide,4TMS,isomer #3CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3722.0Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #3CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3663.6Standard non polar33892256
DN-isobutylamide,4TMS,isomer #3CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4631.4Standard polar33892256
DN-isobutylamide,4TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3767.3Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C3640.5Standard non polar33892256
DN-isobutylamide,4TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C4752.7Standard polar33892256
DN-isobutylamide,4TMS,isomer #5CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3716.4Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #5CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3621.9Standard non polar33892256
DN-isobutylamide,4TMS,isomer #5CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4568.8Standard polar33892256
DN-isobutylamide,4TMS,isomer #6CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3873.9Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #6CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3709.4Standard non polar33892256
DN-isobutylamide,4TMS,isomer #6CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C4705.9Standard polar33892256
DN-isobutylamide,4TMS,isomer #7CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C3729.3Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #7CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C3619.8Standard non polar33892256
DN-isobutylamide,4TMS,isomer #7CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C)[Si](C)(C)C5369.8Standard polar33892256
DN-isobutylamide,4TMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3700.6Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3718.3Standard non polar33892256
DN-isobutylamide,4TMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4843.9Standard polar33892256
DN-isobutylamide,4TMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3668.0Semi standard non polar33892256
DN-isobutylamide,4TMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3700.0Standard non polar33892256
DN-isobutylamide,4TMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4686.8Standard polar33892256
DN-isobutylamide,5TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3702.1Semi standard non polar33892256
DN-isobutylamide,5TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3718.6Standard non polar33892256
DN-isobutylamide,5TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4509.7Standard polar33892256
DN-isobutylamide,5TMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3700.4Semi standard non polar33892256
DN-isobutylamide,5TMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3693.0Standard non polar33892256
DN-isobutylamide,5TMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4247.4Standard polar33892256
DN-isobutylamide,5TMS,isomer #3CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3830.6Semi standard non polar33892256
DN-isobutylamide,5TMS,isomer #3CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3771.7Standard non polar33892256
DN-isobutylamide,5TMS,isomer #3CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4456.6Standard polar33892256
DN-isobutylamide,5TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3844.0Semi standard non polar33892256
DN-isobutylamide,5TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3741.0Standard non polar33892256
DN-isobutylamide,5TMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4404.9Standard polar33892256
DN-isobutylamide,5TMS,isomer #5CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3808.7Semi standard non polar33892256
DN-isobutylamide,5TMS,isomer #5CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3823.7Standard non polar33892256
DN-isobutylamide,5TMS,isomer #5CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4504.5Standard polar33892256
DN-isobutylamide,6TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3825.3Semi standard non polar33892256
DN-isobutylamide,6TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3826.8Standard non polar33892256
DN-isobutylamide,6TMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4183.1Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #1CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C4267.2Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #1CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C3898.6Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #1CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C5297.1Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C4345.9Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C3960.3Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C5814.2Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C4319.2Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C3914.7Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C5738.5Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C4193.9Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C3846.2Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C5809.4Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C4207.0Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C3813.3Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C5754.8Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O4386.2Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O3893.0Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O5775.0Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #5CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4225.9Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #5CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3950.2Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #5CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5389.1Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #6CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4174.6Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #6CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3901.8Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #6CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5299.6Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #7CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C4426.4Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #7CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C3978.2Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #7CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C5365.9Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #8CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4323.2Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #8CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3972.8Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #8CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5256.3Standard polar33892256
DN-isobutylamide,2TBDMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4146.6Semi standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3877.1Standard non polar33892256
DN-isobutylamide,2TBDMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5779.4Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4335.2Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4046.7Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4994.3Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4454.4Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4134.8Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4965.0Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4483.5Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4142.7Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5023.1Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #12CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4416.5Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #12CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4099.8Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #12CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4901.6Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #13CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4633.1Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #13CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4199.3Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #13CC(C)CNC(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4968.6Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #14CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4462.4Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #14CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4121.7Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #14CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5486.7Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #2CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4348.6Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #2CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4024.8Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #2CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4934.2Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C4528.5Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C4118.2Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #3CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C5006.3Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4446.3Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4078.4Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4886.3Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #5CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4344.3Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #5CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3995.6Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #5CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5487.1Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #6CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C4491.0Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #6CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C4085.2Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #6CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C5506.4Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #7CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C4521.2Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #7CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C4059.0Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #7CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C5465.9Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4280.6Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4075.7Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5021.1Standard polar33892256
DN-isobutylamide,3TBDMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4499.2Semi standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4174.8Standard non polar33892256
DN-isobutylamide,3TBDMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5085.9Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4454.9Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4202.7Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #1CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4704.9Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4736.9Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4386.0Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #10CC(C)CN(C(=O)CCC(O)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4779.4Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4728.3Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4363.1Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #11CC(C)CNC(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4738.0Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4616.0Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4292.4Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #2CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4809.9Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #3CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4582.1Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #3CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4234.4Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #3CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4620.8Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4646.9Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4280.4Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #4CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4773.4Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #5CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4594.2Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #5CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4225.7Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #5CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4582.2Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #6CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4739.9Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #6CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4319.7Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #6CC(C)CNC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4705.0Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #7CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4653.1Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #7CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4255.3Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #7CC(C)CN(C(=O)CCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5285.6Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4587.1Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4337.8Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #8CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4853.5Standard polar33892256
DN-isobutylamide,4TBDMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4571.3Semi standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4282.2Standard non polar33892256
DN-isobutylamide,4TBDMS,isomer #9CC(C)CN(C(=O)CCC(O)C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4672.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-6944000000-bc727dbd6e52a156b9642021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DN-isobutylamide GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DN-isobutylamide 10V, Positive-QTOFsplash10-000i-0002900000-935089d98504fe8ae2082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DN-isobutylamide 20V, Positive-QTOFsplash10-03di-1119000000-4c186d7ffff572448c272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DN-isobutylamide 40V, Positive-QTOFsplash10-03di-6912000000-50dc69bdb971888a24c72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DN-isobutylamide 10V, Negative-QTOFsplash10-000i-0000900000-a6394a474cb7760d41fc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DN-isobutylamide 20V, Negative-QTOFsplash10-00r6-3219300000-0d8481faae01ed1d3a492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DN-isobutylamide 40V, Negative-QTOFsplash10-01ox-9710000000-cd5301353823d04b76cf2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19983913
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21121889
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]