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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:40:42 UTC

Update Date

2021-09-26 23:02:08 UTC

HMDB ID

HMDB0250586

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-

Description

L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-prolinamide, n-methyl-l-alanyl-(2s)-2-cyclohexylglycyl-n-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- 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

  Mrv1652309112109402D          

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  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0250586
     RDKit          3D
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-...
 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112109402D          

 40 44  0  0  0  0            999 V2000
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   -6.2755   -0.6695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2129    2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2957   -1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2957   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0101   -2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7246   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7246   -1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0101   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -3.0745    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250586

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(C)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1C(=O)NC1=C(N=C(S1)C1=NC=CO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)

> <INCHI_KEY>
HSHPBORBOJIXSQ-UHFFFAOYSA-N

> <FORMULA>
C29H36N6O4S

> <MOLECULAR_WEIGHT>
564.71

> <EXACT_MASS>
564.251874837

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.41341648533087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-cyclohexyl-2-[2-(methylamino)propanamido]acetyl}-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.2529093941951013

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.344261295225333

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92088535243935

> <JCHEM_PKA_STRONGEST_BASIC>
8.581292079412322

> <JCHEM_POLAR_SURFACE_AREA>
129.46

> <JCHEM_REFRACTIVITY>
171.73839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-cyclohexyl-2-[2-(methylamino)propanamido]acetyl}-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250586
     RDKit          3D
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-...
 76 80  0  0  0  0  0  0  0  0999 V2000
   -5.9207    1.0425   -4.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -0.2967   -3.8463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -0.3775   -3.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.5976   -4.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.5132   -2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.4170   -1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    0.4351   -1.9619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.1142   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    0.5413   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    1.0399   -1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.5117    0.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.0033    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    0.9500    3.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9488    0.6281    2.2969 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5740    1.6959    3.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119    2.2077    4.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214    1.6990    3.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -0.7652    1.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -1.2847    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -2.4051   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -2.1622   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -3.1229   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113   -4.3274   -2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -4.4128   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -3.4047   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    1.0421    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468    0.6955    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789    0.0861    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205    1.0686    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164    1.1527   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013    1.6168   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495    1.1420   -5.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708    1.3475   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102    1.7907   -3.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725   -0.6938   -3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    0.5503   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -2.4660   -4.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -1.8170   -5.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -1.4777   -5.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    1.1891   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   -0.8699   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2800   -1.0004    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    1.2582    3.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    0.5911    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    2.7225    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.6678    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    2.1140    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -1.5073    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6010    1.9747    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672    2.9481    4.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473   -1.3082   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -3.1306   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -5.0760   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -5.2617   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959   -3.6118    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    2.0046    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    1.4856    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -0.2343    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -0.3054    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -0.7764    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    2.0592    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1644    0.6358    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6151    1.9313   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678    0.1704   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    2.7708   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    1.5526   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
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  9 10  2  0
  9 11  1  0
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 21 27  2  0
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 32 33  1  0
 33 34  2  0
  8 35  1  0
 35 36  1  0
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 37 38  1  0
 38 39  1  0
 39 40  1  0
 15 11  1  0
 28 19  2  0
 34 29  1  0
 40 35  1  0
 26 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
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  4 48  1  0
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  8 50  1  0
 12 51  1  0
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 38 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.564  -4.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.564  -5.739   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.898  -6.509   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.898  -8.049   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -5.232  -5.739   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.565  -6.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.565  -8.049   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.232  -8.819   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.232 -10.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.565 -11.129   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.899 -10.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.899  -8.819   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.899  -5.739   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.899  -4.199   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -9.233  -6.509   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -9.394  -8.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.900  -8.361   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.670  -7.027   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.640  -5.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.960  -4.376   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.815  -3.346   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0     -12.424  -3.900   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -12.745  -2.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.152  -1.768   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -13.991  -0.236   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -12.484   0.084   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0     -11.714  -1.250   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0     -11.858   1.491   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -12.628   2.825   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -11.597   3.969   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.191   3.343   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.351   1.811   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -15.485  -2.538   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.485  -4.078   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.819  -4.848   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.153  -4.078   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.153  -2.538   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.819  -1.768   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -1.231  -6.509   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.103  -5.739   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    6   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   23                                                       
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   24   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39    2   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0250586
HETATM    1  C1  UNL     1      -5.921   1.043  -4.238  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.563  -0.297  -3.846  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.079  -0.378  -3.902  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.711  -1.598  -4.718  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.615  -0.513  -2.514  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.990  -1.417  -1.682  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.682   0.435  -1.962  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.454   0.114  -0.491  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.063   0.541  -0.276  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.501   1.040  -1.370  1.00  0.00           O  
HETATM   11  N3  UNL     1      -0.271   0.512   0.845  1.00  0.00           N  
HETATM   12  C7  UNL     1      -0.299  -0.003   2.188  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.477   0.950   3.086  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.712   2.153   2.142  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.972   1.323   0.822  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.230   0.689   0.965  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.137   1.662   1.242  1.00  0.00           O  
HETATM   18  N4  UNL     1       2.795  -0.577   0.908  1.00  0.00           N  
HETATM   19  C12 UNL     1       4.215  -0.584   1.255  1.00  0.00           C  
HETATM   20  S1  UNL     1       4.949   0.628   2.297  1.00  0.00           S  
HETATM   21  C13 UNL     1       6.892  -0.047   1.947  1.00  0.00           C  
HETATM   22  C14 UNL     1       7.624   0.852   2.773  1.00  0.00           C  
HETATM   23  N5  UNL     1       9.001   0.879   2.551  1.00  0.00           N  
HETATM   24  C15 UNL     1       9.574   1.696   3.366  1.00  0.00           C  
HETATM   25  C16 UNL     1       8.512   2.208   4.114  1.00  0.00           C  
HETATM   26  O4  UNL     1       7.321   1.699   3.751  1.00  0.00           O  
HETATM   27  N6  UNL     1       6.207  -0.765   1.316  1.00  0.00           N  
HETATM   28  C17 UNL     1       5.253  -1.285   0.811  1.00  0.00           C  
HETATM   29  C18 UNL     1       5.211  -2.405  -0.264  1.00  0.00           C  
HETATM   30  C19 UNL     1       6.030  -2.162  -1.314  1.00  0.00           C  
HETATM   31  C20 UNL     1       6.057  -3.123  -2.338  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.211  -4.327  -2.231  1.00  0.00           C  
HETATM   33  C22 UNL     1       4.434  -4.413  -1.087  1.00  0.00           C  
HETATM   34  C23 UNL     1       4.438  -3.405  -0.054  1.00  0.00           C  
HETATM   35  C24 UNL     1      -3.471   1.042   0.215  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.747   0.696   1.610  1.00  0.00           C  
HETATM   37  C26 UNL     1      -5.179   0.086   1.743  1.00  0.00           C  
HETATM   38  C27 UNL     1      -6.121   1.069   1.139  1.00  0.00           C  
HETATM   39  C28 UNL     1      -5.916   1.153  -0.378  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.501   1.617  -0.618  1.00  0.00           C  
HETATM   41  H1  UNL     1      -6.049   1.142  -5.365  1.00  0.00           H  
HETATM   42  H2  UNL     1      -6.871   1.347  -3.800  1.00  0.00           H  
HETATM   43  H3  UNL     1      -5.110   1.791  -3.953  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.972  -0.694  -3.021  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.695   0.550  -4.347  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.671  -2.466  -4.001  1.00  0.00           H  
HETATM   47  H7  UNL     1      -4.493  -1.817  -5.463  1.00  0.00           H  
HETATM   48  H8  UNL     1      -2.717  -1.478  -5.172  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.256   1.189  -2.399  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.697  -0.870  -0.240  1.00  0.00           H  
HETATM   51  H11 UNL     1      -1.266  -0.155   2.648  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.280  -1.000   2.185  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.131   1.258   3.929  1.00  0.00           H  
HETATM   54  H14 UNL     1       1.472   0.591   3.369  1.00  0.00           H  
HETATM   55  H15 UNL     1      -0.180   2.723   2.087  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.569   2.668   2.499  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.898   2.114   0.050  1.00  0.00           H  
HETATM   58  H18 UNL     1       2.384  -1.507   0.676  1.00  0.00           H  
HETATM   59  H19 UNL     1      10.601   1.975   3.562  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.567   2.948   4.917  1.00  0.00           H  
HETATM   61  H21 UNL     1       6.647  -1.308  -1.477  1.00  0.00           H  
HETATM   62  H22 UNL     1       6.606  -3.131  -3.223  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.262  -5.076  -2.982  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.794  -5.262  -0.948  1.00  0.00           H  
HETATM   65  H25 UNL     1       3.796  -3.612   0.768  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.696   2.005   0.337  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.659   1.486   2.314  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.150  -0.234   1.865  1.00  0.00           H  
HETATM   69  H29 UNL     1      -5.418  -0.305   2.720  1.00  0.00           H  
HETATM   70  H30 UNL     1      -5.199  -0.776   1.005  1.00  0.00           H  
HETATM   71  H31 UNL     1      -6.096   2.059   1.608  1.00  0.00           H  
HETATM   72  H32 UNL     1      -7.164   0.636   1.281  1.00  0.00           H  
HETATM   73  H33 UNL     1      -6.615   1.931  -0.777  1.00  0.00           H  
HETATM   74  H34 UNL     1      -6.068   0.170  -0.797  1.00  0.00           H  
HETATM   75  H35 UNL     1      -4.540   2.771  -0.438  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.331   1.553  -1.733  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44
CONECT    3    4    5   45
CONECT    4   46   47   48
CONECT    5    6    6    7
CONECT    7    8   49
CONECT    8    9   35   50
CONECT    9   10   10   11
CONECT   11   12   15
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57
CONECT   16   17   17   18
CONECT   18   19   58
CONECT   19   20   28   28
CONECT   20   21
CONECT   21   22   27   27
CONECT   22   23   23   26
CONECT   23   24
CONECT   24   25   25   59
CONECT   25   26   60
CONECT   27   28
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   61
CONECT   31   32   32   62
CONECT   32   33   63
CONECT   33   34   34   64
CONECT   34   65
CONECT   35   36   40   66
CONECT   36   37   67   68
CONECT   37   38   69   70
CONECT   38   39   71   72
CONECT   39   40   73   74
CONECT   40   75   76
END

HMDB0250586
     RDKit          3D
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-...
 76 80  0  0  0  0  0  0  0  0999 V2000
   -5.9207    1.0425   -4.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -0.2967   -3.8463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -0.3775   -3.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.5976   -4.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.5132   -2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.4170   -1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    0.4351   -1.9619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.1142   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    0.5413   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    1.0399   -1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.5117    0.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.0033    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    0.9500    3.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    2.1529    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.3235    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    0.6888    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    1.6618    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -0.5770    0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -0.5842    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.6281    2.2969 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.0475    1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243    0.8518    2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    0.8787    2.5510 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740    1.6959    3.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119    2.2077    4.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214    1.6990    3.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -0.7652    1.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -1.2847    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -2.4051   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -2.1622   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -3.1229   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113   -4.3274   -2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -4.4128   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -3.4047   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    1.0421    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468    0.6955    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789    0.0861    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205    1.0686    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164    1.1527   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013    1.6168   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495    1.1420   -5.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708    1.3475   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102    1.7907   -3.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725   -0.6938   -3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    0.5503   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -2.4660   -4.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -1.8170   -5.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -1.4777   -5.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    1.1891   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   -0.8699   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -0.1554    2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.0004    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    1.2582    3.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    0.5911    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    2.7225    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.6678    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    2.1140    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -1.5073    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6010    1.9747    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672    2.9481    4.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473   -1.3082   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -3.1306   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -5.0760   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -5.2617   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959   -3.6118    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    2.0046    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    1.4856    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -0.2343    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -0.3054    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -0.7764    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    2.0592    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1644    0.6358    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6151    1.9313   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678    0.1704   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    2.7708   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    1.5526   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
  8 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 15 11  1  0
 28 19  2  0
 34 29  1  0
 40 35  1  0
 26 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 18 58  1  0
 24 59  1  0
 25 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆N₆O₄S

Average Molecular Weight

564.71

Monoisotopic Molecular Weight

564.251874837

IUPAC Name

1-{2-cyclohexyl-2-[2-(methylamino)propanamido]acetyl}-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

Traditional Name

1-{2-cyclohexyl-2-[2-(methylamino)propanamido]acetyl}-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(C)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1C(=O)NC1=C(N=C(S1)C1=NC=CO1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)

InChI Key

HSHPBORBOJIXSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
N-arylamide
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
2,4,5-trisubstituted 1,3-thiazole
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Thiazole
Tertiary carboxylic acid amide
Pyrrolidine
Oxazole
Azole
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	2.99	ALOGPS
logP	3.25	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.92	ChemAxon
pKa (Strongest Basic)	8.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.74 m³·mol⁻¹	ChemAxon
Polarizability	60.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.888	30932474
DeepCCS	[M-H]-	226.493	30932474
DeepCCS	[M-2H]-	259.376	30932474
DeepCCS	[M+Na]+	235.426	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-	CNC(C)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1C(=O)NC1=C(N=C(S1)C1=NC=CO1)C1=CC=CC=C1	5027.6	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-	CNC(C)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1C(=O)NC1=C(N=C(S1)C1=NC=CO1)C1=CC=CC=C1	4172.0	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-	CNC(C)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1C(=O)NC1=C(N=C(S1)C1=NC=CO1)C1=CC=CC=C1	4717.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TMS,isomer #1	CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)N(C)[Si](C)(C)C	4694.9	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TMS,isomer #1	CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)N(C)[Si](C)(C)C	4142.4	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TMS,isomer #1	CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)N(C)[Si](C)(C)C	6363.2	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TMS,isomer #2	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C	4481.8	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TMS,isomer #2	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C	3990.4	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TMS,isomer #2	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C	6248.6	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TMS,isomer #3	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1	4517.5	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TMS,isomer #3	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1	3980.0	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TMS,isomer #3	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1	6160.0	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TMS,isomer #1	CC(C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C)N(C)[Si](C)(C)C	4494.3	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TMS,isomer #1	CC(C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C)N(C)[Si](C)(C)C	4150.1	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TMS,isomer #1	CC(C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C)N(C)[Si](C)(C)C	5999.3	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TMS,isomer #2	CC(C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1)N(C)[Si](C)(C)C	4542.7	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TMS,isomer #2	CC(C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1)N(C)[Si](C)(C)C	4148.5	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TMS,isomer #2	CC(C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1)N(C)[Si](C)(C)C	5891.0	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TMS,isomer #3	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C	4396.1	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TMS,isomer #3	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C	4010.4	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TMS,isomer #3	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C	5770.7	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,3TMS,isomer #1	CC(C(=O)N(C(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C)N(C)[Si](C)(C)C	4437.3	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,3TMS,isomer #1	CC(C(=O)N(C(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C)N(C)[Si](C)(C)C	4174.1	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,3TMS,isomer #1	CC(C(=O)N(C(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C)N(C)[Si](C)(C)C	5526.8	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TBDMS,isomer #1	CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)N(C)[Si](C)(C)C(C)(C)C	4896.5	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TBDMS,isomer #1	CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)N(C)[Si](C)(C)C(C)(C)C	4285.2	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TBDMS,isomer #1	CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)N(C)[Si](C)(C)C(C)(C)C	6385.8	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TBDMS,isomer #2	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C(C)(C)C	4703.2	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TBDMS,isomer #2	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C(C)(C)C	4131.2	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TBDMS,isomer #2	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C(C)(C)C	6246.7	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TBDMS,isomer #3	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C(C)(C)C)C1CCCCC1	4737.3	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TBDMS,isomer #3	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C(C)(C)C)C1CCCCC1	4122.8	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,1TBDMS,isomer #3	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C(C)(C)C)C1CCCCC1	6149.4	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TBDMS,isomer #1	CC(C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C	4900.9	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TBDMS,isomer #1	CC(C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C	4430.2	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TBDMS,isomer #1	CC(C(=O)N(C(C(=O)N1CCCC1C(=O)NC1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)C1CCCCC1)[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C	6016.8	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TBDMS,isomer #2	CC(C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C(C)(C)C)C1CCCCC1)N(C)[Si](C)(C)C(C)(C)C	4943.4	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TBDMS,isomer #2	CC(C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C(C)(C)C)C1CCCCC1)N(C)[Si](C)(C)C(C)(C)C	4430.8	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TBDMS,isomer #2	CC(C(=O)NC(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C(C)(C)C)C1CCCCC1)N(C)[Si](C)(C)C(C)(C)C	5895.8	Standard polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TBDMS,isomer #3	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C(C)(C)C)C1CCCCC1)[Si](C)(C)C(C)(C)C	4772.5	Semi standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TBDMS,isomer #3	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C(C)(C)C)C1CCCCC1)[Si](C)(C)C(C)(C)C	4279.3	Standard non polar	33892256
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,2TBDMS,isomer #3	CNC(C)C(=O)N(C(C(=O)N1CCCC1C(=O)N(C1=C(C2=CC=CC=C2)N=C(C2=NC=CO2)S1)[Si](C)(C)C(C)(C)C)C1CCCCC1)[Si](C)(C)C(C)(C)C	5760.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- 10V, Positive-QTOF	splash10-0159-0001790000-2e78f40df9d2e68f01ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- 20V, Positive-QTOF	splash10-03xr-1402930000-fd7e68aa74e2d405728b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- 40V, Positive-QTOF	splash10-0007-7911010000-b45f85010d48f76d6d6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- 10V, Negative-QTOF	splash10-03di-0002090000-1b4187ae9bec9be90c7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- 20V, Negative-QTOF	splash10-044u-8459550000-8386f2ff5af7df12c6db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- 40V, Negative-QTOF	splash10-0006-6961100000-ddd3689db571be9d5044	2021-10-12	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78128141

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 L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)- (HMDB0250586)

MOL for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

3D MOL for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

3D SDF for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

3D-SDF for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

PDB for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

3D PDB for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

SMILES for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

INCHI for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

Structure for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

3D Structure for HMDB0250586 (L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra