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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:37:52 UTC

Update Date

2021-09-26 23:14:04 UTC

HMDB ID

HMDB0257607

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid

Description

(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid, also known as 2-[2-amino-N-(2-{[hydroxy(phenyl)methylidene]amino}ethyl)-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoate, 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 (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-[[(2s)-2-amino-3-(1h-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid 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


  Mrv1652309112120382D          

 30 31  0  0  0  0            999 V2000
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -0.7145   -0.4125    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    7.1839   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -2.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -2.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.7299    0.0000 N   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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END

HMDB0257607
     RDKit          3D
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]...
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.0141    3.0291   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    3.3366    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    4.8072    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    3.1354   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.6477   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.7043   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.5220   -2.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    1.9830   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.8454    0.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    0.8678    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -0.1642    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.5615    1.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.1695    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -1.3748   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -1.5661   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -1.4023   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629   -1.8093   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -2.3878   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -2.5566   -2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -2.1508   -1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -0.0136    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -0.0248   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.8971    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -0.9148    1.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -2.3594    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.7754    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675   -3.3255    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -3.5717   -1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -3.2020   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.7108   -1.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    3.9718   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    2.4642   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    2.4975   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    2.7425    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    5.0190    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    5.4129   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    5.0253    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    3.4996    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    3.6872   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.4312   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.8634   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.8712    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.9398    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.1191    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    0.1752    3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.4212    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -0.9542    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831   -1.6650   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -2.7019   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -3.0066   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.3122   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.6757    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -0.1593    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.8502    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -2.5111    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -3.0140    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -3.5097    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -3.3038   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -2.3372   -1.5825 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
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 20 15  1  0
 30 26  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 29 58  1  0
 30 59  1  0
M  END


  Mrv1652309112120382D          

 30 31  0  0  0  0            999 V2000
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -0.7145   -0.4125    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    7.1839   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -2.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -2.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.7299    0.0000 N   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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257607

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N5O4/c1-14(2)10-18(21(29)30)26(20(28)17(22)11-16-12-23-13-25-16)9-8-24-19(27)15-6-4-3-5-7-15/h3-7,12-14,17-18H,8-11,22H2,1-2H3,(H,23,25)(H,24,27)(H,29,30)

> <INCHI_KEY>
SETHRHBTCVMBTL-UHFFFAOYSA-N

> <FORMULA>
C21H29N5O4

> <MOLECULAR_WEIGHT>
415.494

> <EXACT_MASS>
415.221954434

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.68598164050563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-imidazol-5-yl)-N-[2-(phenylformamido)ethyl]propanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.5608232973178413

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.917792979054479

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4258479307277616

> <JCHEM_PKA_STRONGEST_BASIC>
8.015426999766262

> <JCHEM_POLAR_SURFACE_AREA>
141.41000000000003

> <JCHEM_REFRACTIVITY>
111.99080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(3H-imidazol-4-yl)-N-[2-(phenylformamido)ethyl]propanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257607
     RDKit          3D
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]...
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.0141    3.0291   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    3.3366    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    4.8072    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    3.1354   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.6477   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.7043   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.5220   -2.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    1.9830   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.8454    0.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    0.8678    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -0.1642    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.5615    1.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.1695    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -1.3748   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -1.5661   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -1.4023   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629   -1.8093   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -2.3878   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -2.5566   -2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -2.1508   -1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -0.0136    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -0.0248   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.8971    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -0.9148    1.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -2.3594    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.7754    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675   -3.3255    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -3.5717   -1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -3.2020   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.7108   -1.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    3.9718   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    2.4642   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    2.4975   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    2.7425    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    5.0190    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    5.4129   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    5.0253    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    3.4996    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    3.6872   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.4312   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.8634   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.8712    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.9398    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.1191    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    0.1752    3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.4212    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -0.9542    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831   -1.6650   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -2.7019   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -3.0066   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.3122   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.6757    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -0.1593    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.8502    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -2.5111    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -3.0140    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -3.5097    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -3.3038   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -2.3372   -1.5825 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
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 20 15  1  0
 30 26  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 29 58  1  0
 30 59  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       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.410  -3.224   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      14.440  -4.368   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      13.670  -5.702   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.164  -5.382   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      10.241  -5.096   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   23                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0257607
HETATM    1  C1  UNL     1      -3.014   3.029  -0.712  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.912   3.337   0.242  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.037   4.807   0.647  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.534   3.135  -0.272  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.251   1.648  -0.677  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.122   1.704  -1.157  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.453   1.522  -2.368  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.149   1.983  -0.250  1.00  0.00           O  
HETATM    9  N1  UNL     1      -0.407   0.845   0.516  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.349   0.868   1.701  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.308  -0.164   2.074  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.404  -0.562   1.301  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.339  -1.170   0.022  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.207  -1.375  -0.462  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.504  -1.566  -0.756  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.807  -1.402  -0.360  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.863  -1.809  -1.165  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.640  -2.388  -2.380  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.341  -2.557  -2.786  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.303  -2.151  -1.984  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.573  -0.014   0.513  1.00  0.00           C  
HETATM   22  O4  UNL     1      -2.341  -0.025  -0.513  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.979  -0.897   1.610  1.00  0.00           C  
HETATM   24  N3  UNL     1      -3.458  -0.915   1.725  1.00  0.00           N  
HETATM   25  C18 UNL     1      -1.665  -2.359   1.279  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.398  -2.775   0.051  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.668  -3.326   0.091  1.00  0.00           C  
HETATM   28  N4  UNL     1      -4.005  -3.572  -1.168  1.00  0.00           N  
HETATM   29  C21 UNL     1      -3.009  -3.202  -1.991  1.00  0.00           C  
HETATM   30  N5  UNL     1      -2.016  -2.711  -1.247  1.00  0.00           N  
HETATM   31  H1  UNL     1      -3.472   3.972  -1.064  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.862   2.464  -0.230  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.700   2.498  -1.636  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.122   2.743   1.170  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.053   5.019   1.040  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.883   5.413  -0.269  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.263   5.025   1.397  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.232   3.500   0.408  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.438   3.687  -1.230  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.992   1.431  -1.421  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.124   1.863  -0.480  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.884   1.871   1.834  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.420   0.940   2.552  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.758  -1.119   2.397  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.736   0.175   3.091  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.416  -0.421   1.651  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.025  -0.954   0.583  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.883  -1.665  -0.821  1.00  0.00           H  
HETATM   49  H19 UNL     1       6.454  -2.702  -3.001  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.115  -3.007  -3.734  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.283  -2.312  -2.363  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.599  -0.676   2.604  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.752  -0.159   2.363  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.906  -0.850   0.800  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.597  -2.511   1.139  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.977  -3.014   2.128  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.250  -3.510   0.975  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.049  -3.304  -3.060  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.098  -2.337  -1.583  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6    9   40
CONECT    6    7    7    8
CONECT    8   41
CONECT    9   10   21
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   47
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   51
CONECT   21   22   22   23
CONECT   23   24   25   52
CONECT   24   53   54
CONECT   25   26   55   56
CONECT   26   27   27   30
CONECT   27   28   57
CONECT   28   29   29
CONECT   29   30   58
CONECT   30   59
END

HMDB0257607
     RDKit          3D
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]...
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.0141    3.0291   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    3.3366    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    4.8072    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    3.1354   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.6477   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.7043   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.5220   -2.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    1.9830   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.8454    0.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    0.8678    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -0.1642    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.5615    1.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.1695    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -1.3748   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -1.5661   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -1.4023   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629   -1.8093   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -2.3878   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -2.5566   -2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -2.1508   -1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -0.0136    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -0.0248   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.8971    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -0.9148    1.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -2.3594    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.7754    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675   -3.3255    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -3.5717   -1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -3.2020   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.7108   -1.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    3.9718   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    2.4642   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    2.4975   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    2.7425    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    5.0190    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    5.4129   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    5.0253    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    3.4996    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    3.6872   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.4312   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.8634   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.8712    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.9398    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.1191    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    0.1752    3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.4212    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -0.9542    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831   -1.6650   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -2.7019   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -3.0066   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.3122   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.6757    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -0.1593    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.8502    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -2.5111    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -3.0140    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -3.5097    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -3.3038   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -2.3372   -1.5825 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
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 20 15  1  0
 30 26  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 29 58  1  0
 30 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoate	Generator
2-[2-Amino-N-(2-{[hydroxy(phenyl)methylidene]amino}ethyl)-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoate	HMDB

Chemical Formula

C₂₁H₂₉N₅O₄

Average Molecular Weight

415.494

Monoisotopic Molecular Weight

415.221954434

IUPAC Name

2-[2-amino-3-(1H-imidazol-5-yl)-N-[2-(phenylformamido)ethyl]propanamido]-4-methylpentanoic acid

Traditional Name

2-[2-amino-3-(3H-imidazol-4-yl)-N-[2-(phenylformamido)ethyl]propanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C21H29N5O4/c1-14(2)10-18(21(29)30)26(20(28)17(22)11-16-12-23-13-25-16)9-8-24-19(27)15-6-4-3-5-7-15/h3-7,12-14,17-18H,8-11,22H2,1-2H3,(H,23,25)(H,24,27)(H,29,30)

InChI Key

SETHRHBTCVMBTL-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Histidine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Imidazole
Tertiary carboxylic acid amide
Azole
Carboxamide group
Amino acid or derivatives
Amino acid
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxide
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.62	ALOGPS
logP	-1.6	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.41 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.99 m³·mol⁻¹	ChemAxon
Polarizability	44.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.525	30932474
DeepCCS	[M-H]-	201.071	30932474
DeepCCS	[M-2H]-	235.458	30932474
DeepCCS	[M+Na]+	211.235	30932474

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.	3.36 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3193 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	578.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	182.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	111.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	306.8 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	331.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	911.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	648.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	261.2 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	938.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	313.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	500.7 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	163.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid	CC(C)CC(N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1)C(O)=O	4366.6	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid	CC(C)CC(N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1)C(O)=O	2992.0	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid	CC(C)CC(N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1)C(O)=O	3683.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	3550.8	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	3283.2	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	4451.0	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(N)CC1=CN=C[NH]1	3444.2	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(N)CC1=CN=C[NH]1	3171.8	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(N)CC1=CN=C[NH]1	4817.0	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	3581.0	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	3254.4	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	4808.8	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	3543.9	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	3327.2	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	4598.7	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #5	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3688.1	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #5	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3375.7	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #5	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	4604.1	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #6	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3691.7	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #6	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3424.7	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #6	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	4650.6	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #7	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	3579.3	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #7	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	3299.2	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TMS,isomer #7	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	4860.7	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	3448.5	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	3249.5	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C	4197.6	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3580.2	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3340.0	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	4270.3	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3624.3	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3362.9	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	4232.2	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	3468.9	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	3250.3	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C	4588.2	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #5	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3589.0	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #5	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3370.9	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #5	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	4400.5	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #6	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3627.5	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #6	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3397.9	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #6	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	4390.0	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #7	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3777.6	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #7	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3479.2	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TMS,isomer #7	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4443.0	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3506.2	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	3331.6	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C	4092.0	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3574.6	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3343.8	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3995.8	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3730.7	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3461.7	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4126.5	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3745.2	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3488.3	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4257.8	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3689.5	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3467.1	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3961.9	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3944.3	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3620.2	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	4517.0	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(N)CC1=CN=C[NH]1	3906.9	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(N)CC1=CN=C[NH]1	3498.9	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(N)CC1=CN=C[NH]1	4834.7	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4039.2	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3599.9	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4820.7	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3974.0	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3628.4	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	4647.4	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #5	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4120.6	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #5	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3703.7	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #5	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4660.6	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #6	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4112.1	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #6	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.3	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #6	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4647.7	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4076.7	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3608.1	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4870.9	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	4037.9	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	3723.8	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C	4341.6	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4168.2	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3848.0	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4411.8	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4233.4	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3834.5	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4323.3	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4152.3	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3740.9	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4669.1	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #5	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4212.7	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #5	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3844.1	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #5	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4529.5	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4278.8	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3830.3	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4459.1	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4431.9	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3939.3	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4523.7	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4275.9	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3983.1	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4295.1	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4387.3	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3950.8	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4169.3	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4533.7	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4091.7	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #3	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4279.8	Standard polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4585.3	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4088.1	Standard non polar	33892256
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid,4TBDMS,isomer #4	CC(C)CC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4392.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-3911000000-eb18ba20964ee81979b5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

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

15981547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17827209

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 ]

Showing metabocard for (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid (HMDB0257607)

MOL for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D MOL for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D SDF for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D-SDF for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

PDB for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D PDB for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

SMILES for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

INCHI for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

Structure for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D Structure for HMDB0257607 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra