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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:06:12 UTC

Update Date

2021-09-26 23:08:53 UTC

HMDB ID

HMDB0254713

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Description

(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide, also known as H-pro-leu-gly-NH2 or prolyl leucyl glycinamide, 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 (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-n-[(2s)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide 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

HMDB0254713
     RDKit          3D
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolid...
 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.2253   -3.4341   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -2.8758   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -4.0137    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -1.6863    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.3648    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.0245    0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    0.1011    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -0.2439    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    0.6363    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    2.1256    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.3172   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.0073   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -0.0021   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.5690   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    0.7664   -1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    1.2382    0.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    2.1872   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    2.7350   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.3909    1.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    3.6438   -0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -4.0153    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -4.2346   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -2.7067   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.7396   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -4.9684    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -3.8616    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -4.0650    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -1.6226    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -2.0625    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    0.1440    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    0.1415   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.6344    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    2.7359    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    2.4274   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    3.2078   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657    2.4398    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    0.7308   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    1.0763   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -0.5450   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    1.0465    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    3.0722   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.6897   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    2.9514    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    1.4505    1.6271 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13  9  1  0
  1 21  1  0
  1 22  1  0
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  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
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  4 29  1  0
  5 30  1  0
  6 31  1  0
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 12 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
M  END

  Mrv1652309112116062D          

 20 20  0  0  0  0            999 V2000
    6.3687   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -2.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -5.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -4.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254713

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)

> <INCHI_KEY>
NOOJLZTTWSNHOX-UHFFFAOYSA-N

> <FORMULA>
C13H24N4O3

> <MOLECULAR_WEIGHT>
284.36

> <EXACT_MASS>
284.184840649

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.415649438126653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(carbamoylmethyl)-4-methyl-2-[(pyrrolidin-2-yl)formamido]pentanamide

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.2917761033333337

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.053334219788383

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.461858861081936

> <JCHEM_PKA_STRONGEST_BASIC>
9.504155071199083

> <JCHEM_POLAR_SURFACE_AREA>
113.32

> <JCHEM_REFRACTIVITY>
73.661

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(carbamoylmethyl)-4-methyl-2-(pyrrolidin-2-ylformamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254713
     RDKit          3D
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolid...
 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.2253   -3.4341   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -2.8758   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -4.0137    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -1.6863    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.3648    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.0245    0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    0.1011    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -0.2439    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    0.6363    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    2.1256    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.3172   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.0073   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -0.0021   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.5690   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    0.7664   -1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    1.2382    0.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    2.1872   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    2.7350   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.3909    1.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    3.6438   -0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -4.0153    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -4.2346   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -2.7067   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.7396   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -4.9684    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -3.8616    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -4.0650    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -1.6226    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -2.0625    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    0.1440    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    0.1415   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.6344    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    2.7359    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    2.4274   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    3.2078   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657    2.4398    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    0.7308   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    1.0763   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -0.5450   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    1.0465    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    3.0722   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.6897   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    2.9514    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    1.4505    1.6271 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  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      11.888  -3.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.888  -4.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.555  -5.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.222  -5.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.222  -7.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.888  -8.065   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.888  -9.605   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      10.555  -7.295   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.221  -8.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.887  -7.295   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.554  -8.065   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       7.887  -5.755   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      14.556  -8.065   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      15.889  -7.295   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.889  -5.755   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.223  -8.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.630  -7.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.660  -8.583   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.890  -9.917   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      17.384  -9.597   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   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0254713
HETATM    1  C1  UNL     1      -0.225  -3.434  -0.484  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.108  -2.876  -0.074  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.811  -4.014   0.702  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.096  -1.686   0.797  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.631  -0.365   0.515  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.719  -0.024   0.157  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.766   0.101   1.095  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.557  -0.244   2.308  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.100   0.636   0.776  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.103   2.126   0.497  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.538   2.317  -0.013  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.811   1.007  -0.668  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.964  -0.002  -0.055  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.494   0.569  -0.272  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.141   0.766  -1.459  1.00  0.00           O  
HETATM   16  N3  UNL     1       2.640   1.238   0.235  1.00  0.00           N  
HETATM   17  C12 UNL     1       3.346   2.187  -0.563  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.570   2.735  -0.050  1.00  0.00           C  
HETATM   19  N4  UNL     1       5.222   2.391   1.162  1.00  0.00           N  
HETATM   20  O3  UNL     1       5.202   3.644  -0.727  1.00  0.00           O  
HETATM   21  H1  UNL     1      -0.603  -4.015   0.435  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.047  -4.235  -1.253  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.948  -2.707  -0.820  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.761  -2.740  -1.023  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.581  -4.968   0.193  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.929  -3.862   0.676  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.401  -4.065   1.721  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.124  -1.623   1.355  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.464  -2.063   1.720  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.679   0.144   1.611  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.976   0.141  -0.852  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.693   0.634   1.814  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.977   2.736   1.438  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.348   2.427  -0.237  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.648   3.208  -0.650  1.00  0.00           H  
HETATM   36  H16 UNL     1      -5.166   2.440   0.923  1.00  0.00           H  
HETATM   37  H17 UNL     1      -5.880   0.731  -0.417  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.665   1.076  -1.781  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.526  -0.545  -0.860  1.00  0.00           H  
HETATM   40  H20 UNL     1       2.949   1.046   1.214  1.00  0.00           H  
HETATM   41  H21 UNL     1       2.667   3.072  -0.812  1.00  0.00           H  
HETATM   42  H22 UNL     1       3.545   1.690  -1.531  1.00  0.00           H  
HETATM   43  H23 UNL     1       5.936   2.951   1.679  1.00  0.00           H  
HETATM   44  H24 UNL     1       4.963   1.450   1.627  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6   14   30
CONECT    6    7   31
CONECT    7    8    8    9
CONECT    9   10   13   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   39
CONECT   14   15   15   16
CONECT   16   17   40
CONECT   17   18   41   42
CONECT   18   19   20   20
CONECT   19   43   44
END

HMDB0254713
     RDKit          3D
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolid...
 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.2253   -3.4341   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -2.8758   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -4.0137    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -1.6863    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.3648    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.0245    0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    0.1011    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -0.2439    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    0.6363    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    2.1256    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.3172   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.0073   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -0.0021   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.5690   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    0.7664   -1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    1.2382    0.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    2.1872   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    2.7350   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.3909    1.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    3.6438   -0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -4.0153    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -4.2346   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -2.7067   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.7396   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -4.9684    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -3.8616    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -4.0650    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -1.6226    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -2.0625    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    0.1440    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    0.1415   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.6344    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    2.7359    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    2.4274   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    3.2078   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657    2.4398    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    0.7308   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    1.0763   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -0.5450   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    1.0465    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    3.0722   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.6897   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    2.9514    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    1.4505    1.6271 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
H-Pro-leu-gly-NH2	HMDB
MIF-I	HMDB
MSH Release-inhibiting factor	HMDB
MSH Release-inhibiting hormone	HMDB
Melanostatin	HMDB
Oxytocin (7-9)	HMDB
Pro-leu-gly-NH2	HMDB
Pro-leu-glyamide	HMDB
Prol leu gly NH2	HMDB
Prol-leu-gly-NH2	HMDB
Prolyl leucyl glycinamide	HMDB
Prolyl-leucyl-glycinamide	HMDB
Prolylleucylglycinamide	HMDB
MIF-1	MeSH

Chemical Formula

C₁₃H₂₄N₄O₃

Average Molecular Weight

284.36

Monoisotopic Molecular Weight

284.184840649

IUPAC Name

N-(carbamoylmethyl)-4-methyl-2-[(pyrrolidin-2-yl)formamido]pentanamide

Traditional Name

N-(carbamoylmethyl)-4-methyl-2-(pyrrolidin-2-ylformamido)pentanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)

InChI Key

NOOJLZTTWSNHOX-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
Leucine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
N-acyl-amine
Fatty acyl
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Secondary aliphatic amine
Secondary amine
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Amine
Organooxygen compound
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-0.82	ALOGPS
logP	-1.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.66 m³·mol⁻¹	ChemAxon
Polarizability	30.42 Å³	ChemAxon
Number of Rings	1	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]+	171.922	30932474
DeepCCS	[M-H]-	169.564	30932474
DeepCCS	[M-2H]-	202.782	30932474
DeepCCS	[M+Na]+	178.458	30932474
AllCCS	[M+H]+	166.2	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.0	32859911
AllCCS	[M+Na]+	169.8	32859911
AllCCS	[M-H]-	169.0	32859911
AllCCS	[M+Na-2H]-	169.3	32859911
AllCCS	[M+HCOO]-	169.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(N)=O	3312.6	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(N)=O	2267.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(N)=O	2529.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C	2599.0	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C	2433.6	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C	4318.8	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C	2513.4	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C	2376.4	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C	4403.9	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)NCC(N)=O	2540.2	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)NCC(N)=O	2415.8	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)NCC(N)=O	4284.9	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C	2548.0	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C	2415.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C	4269.4	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #1	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2508.2	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #1	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2513.3	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #1	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	3733.9	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	2554.0	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	2545.0	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3653.1	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2525.5	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2529.7	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3844.1	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2668.0	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2558.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3928.6	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #5	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2450.6	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #5	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2459.7	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #5	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	3884.7	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2508.6	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2439.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	3965.2	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	2516.8	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	2503.4	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3841.8	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2427.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2616.1	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	3345.6	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2548.5	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2650.7	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	3411.7	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2533.6	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2590.2	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	3267.3	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2518.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2646.4	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3329.8	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2628.3	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2677.8	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3405.0	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2581.5	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2612.4	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3503.8	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #7	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2487.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #7	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2535.6	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TMS,isomer #7	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	3561.7	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2509.3	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	2719.1	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C	3112.1	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #2	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2502.3	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #2	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2702.7	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #2	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	3027.5	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2620.4	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2731.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	3076.7	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2602.0	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2746.9	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3144.2	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,5TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2635.5	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,5TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2816.6	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,5TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C	2866.3	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	2847.4	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	2636.1	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #1	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	4152.5	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2799.8	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2578.7	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #2	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	4322.5	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	2816.3	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	2624.2	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	4343.4	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	2802.8	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	2613.4	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,1TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	4218.3	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #1	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3005.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #1	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2879.9	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #1	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3642.2	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	3064.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	2914.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #2	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	3688.2	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3017.8	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2898.6	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #3	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3724.3	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3123.9	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2934.8	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3809.8	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #5	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2948.9	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #5	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	2842.2	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #5	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3834.5	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3005.8	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2822.8	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #6	CC(C)CC(C(=O)NCC(N)=O)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3962.9	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	3019.9	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	2882.3	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,2TBDMS,isomer #7	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	3858.5	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3150.2	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3140.0	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3440.6	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3292.3	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3171.9	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3459.9	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.0	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3107.7	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.4	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.4	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3170.3	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3479.5	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3337.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3204.0	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #5	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3513.4	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3296.6	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.6	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #6	CC(C)CC(NC(=O)C1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3533.7	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #7	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3209.2	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #7	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.0	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,3TBDMS,isomer #7	CC(C)CC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.5	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3429.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3402.9	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C	3341.9	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #2	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3401.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #2	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3367.7	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #2	CC(C)CC(C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3340.2	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.2	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3396.6	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #3	CC(C)CC(C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3332.8	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3550.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3428.7	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,4TBDMS,isomer #4	CC(C)CC(NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3379.7	Standard polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,5TBDMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3701.5	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,5TBDMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3619.9	Standard non polar	33892256
(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,5TBDMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3270.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9210000000-3ea2ea51e620cac45195	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide 10V, Positive-QTOF	splash10-000i-3190000000-487f7a3ab75b6aeb5d1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide 20V, Positive-QTOF	splash10-0079-9100000000-eea6aa83db097b272afc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide 40V, Positive-QTOF	splash10-00di-9000000000-0867fc372aa98b3a3805	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide 10V, Negative-QTOF	splash10-001i-2090000000-28bcb203e9e5d0160093	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide 20V, Negative-QTOF	splash10-0006-9540000000-05cc58b01a19b5aba771	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide 40V, Negative-QTOF	splash10-0006-9210000000-ee4a31ee38919642d7a5	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

3119769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3896043

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)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (HMDB0254713)

MOL for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

3D MOL for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

3D SDF for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

3D-SDF for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

PDB for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

3D PDB for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

SMILES for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

INCHI for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

Structure for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

3D Structure for HMDB0254713 ((2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra