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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:48:51 UTC

Update Date

2021-09-26 23:18:12 UTC

HMDB ID

HMDB0260208

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide

Description

2-(2-{[1-hydroxy-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butylidene]amino}-N,4-dimethylpentanamido)-3,3-dimethylbutanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 2-(2-{[1-hydroxy-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butylidene]amino}-N,4-dimethylpentanamido)-3,3-dimethylbutanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-n-((s)-1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((s)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-n,4-dimethylpentanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide 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


  Mrv1652309122101492D          

 34 34  0  0  0  0            999 V2000
    3.4235   -5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 18  1  0  0  0  0
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 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END

HMDB0260208
     RDKit          3D
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-t...
 75 75  0  0  0  0  0  0  0  0999 V2000
   -1.3666   -2.9980   -2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 74  1  0
 34 75  1  0
M  END


  Mrv1652309122101492D          

 34 34  0  0  0  0            999 V2000
    3.4235   -5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5657   -6.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8633   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260208

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(N)=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H41N5O5S/c1-13(2)12-14(19(31)26(8)16(17(24)29)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H2,24,29)(H,25,30)

> <INCHI_KEY>
CRSZIJZAGWGWTP-UHFFFAOYSA-N

> <FORMULA>
C23H41N5O5S

> <MOLECULAR_WEIGHT>
499.67

> <EXACT_MASS>
499.282840614

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.597510048908596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-carbamoyl-2,2-dimethylpropyl)-N,4-dimethyl-2-[2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido]pentanamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
0.9655742673333345

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.04879105899586

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307698076178779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.425502486082471

> <JCHEM_POLAR_SURFACE_AREA>
133.12

> <JCHEM_REFRACTIVITY>
131.54229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamoyl-2,2-dimethylpropyl)-N,4-dimethyl-2-[2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260208
     RDKit          3D
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-t...
 75 75  0  0  0  0  0  0  0  0999 V2000
   -1.3666   -2.9980   -2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -2.3310   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -3.5782   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.3858   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.6184    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    0.1239    1.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    0.8662    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.8512    2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    0.3051    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    1.2266    2.3858 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7534   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    0.3856   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.7007   -0.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    1.8687   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    2.9263   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.6268   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    2.6101    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.1864   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974   -0.3695    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451   -0.1912   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -0.2389    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.1878    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -0.2776    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.2952    2.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    0.0744   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    0.4843   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -0.0645    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138   -1.1909   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119   -1.5043   -1.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036   -1.9768    0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    1.1657    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657    1.9339   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    2.0525    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    0.6830    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -2.4868   -3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -4.0880   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -2.8068   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.0384   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -3.1745    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -4.2648   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -3.9500   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -2.0570   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.7462   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.5853    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.9713    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -0.7344    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    1.1951    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.8923   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.4591   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7134   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    0.8839   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    3.4415    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680    2.1844    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    3.0277   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0040    0.0859    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820   -1.4621    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104   -0.2922    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7364   -1.2420   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670    0.5237   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489   -0.2276   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -0.2050   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    0.5334   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    1.5333   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.4348    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -2.2091   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.9557   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1262    2.3664   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895    1.3317   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    2.8514   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    3.0222    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.6546    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    2.4258    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -0.0171    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9297    1.5346    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468    0.1566    1.9264 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 21 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.391 -10.067   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.057  -9.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.057  -7.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.723 -10.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.723 -11.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.390 -12.377   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.390 -13.917   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.056 -11.607   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.056 -10.067   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.278 -12.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.611 -11.607   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.945 -12.377   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.611 -10.067   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.278 -13.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.818 -13.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.262 -13.917   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.278 -15.457   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.057 -12.377   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.391 -11.607   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.296 -10.361   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.724 -12.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.058 -11.607   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.392 -12.377   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.725 -11.607   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.886 -10.075   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.742  -9.045   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.393  -9.755   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      14.163 -11.089   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.132 -12.233   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.452 -13.740   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.694 -11.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.248  -8.222   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.629  -8.837   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0       7.724 -13.917   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32   33                                             
CONECT   28   27   29   31                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   27                                                            
CONECT   33   27                                                            
CONECT   34   21                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0260208
HETATM    1  C1  UNL     1      -1.367  -2.998  -2.483  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.842  -2.331  -1.206  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.860  -3.578  -0.207  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.809  -1.386  -0.679  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.182  -0.618   0.547  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.162   0.124   1.115  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.839   0.866   1.682  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.861   1.851   2.363  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.293   0.305   1.349  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.431   1.227   2.386  1.00  0.00           S  
HETATM   11  C8  UNL     1       2.412   0.753  -0.074  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.545   0.386  -0.893  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.850   0.701  -0.414  1.00  0.00           N  
HETATM   14  C10 UNL     1       5.658   1.869  -0.585  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.293   2.926  -1.153  1.00  0.00           O  
HETATM   16  N3  UNL     1       6.939   1.627  -0.005  1.00  0.00           N  
HETATM   17  C11 UNL     1       7.892   2.610   0.449  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.073   0.186  -0.007  1.00  0.00           C  
HETATM   19  C13 UNL     1       8.097  -0.370   0.900  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.345  -0.191  -1.463  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.693  -0.239   0.302  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.279  -1.188   1.014  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.585  -0.278   0.768  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.949  -0.295   2.022  1.00  0.00           O  
HETATM   25  N4  UNL     1      -3.636   0.074  -0.111  1.00  0.00           N  
HETATM   26  C17 UNL     1      -3.428   0.484  -1.481  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.998  -0.064   0.412  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.714  -1.191  -0.251  1.00  0.00           C  
HETATM   29  N5  UNL     1      -5.612  -1.504  -1.617  1.00  0.00           N  
HETATM   30  O5  UNL     1      -6.504  -1.977   0.405  1.00  0.00           O  
HETATM   31  C20 UNL     1      -5.805   1.166   0.517  1.00  0.00           C  
HETATM   32  C21 UNL     1      -6.066   1.934  -0.748  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.340   2.052   1.626  1.00  0.00           C  
HETATM   34  C23 UNL     1      -7.214   0.683   0.971  1.00  0.00           C  
HETATM   35  H1  UNL     1      -1.923  -2.487  -3.326  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.589  -4.088  -2.519  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.299  -2.807  -2.566  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.861  -2.038  -1.171  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.263  -3.175   0.718  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.558  -4.265  -0.732  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.843  -3.950  -0.204  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.095  -2.057  -0.458  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.391  -0.746  -1.499  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.157  -1.585   1.347  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.072   0.971   1.664  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.331  -0.734   1.570  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.092   1.195   3.751  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.247   1.892  -0.018  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.448   0.459  -0.635  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.434  -0.713  -1.188  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.443   0.884  -1.940  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.335   3.442   0.907  1.00  0.00           H  
HETATM   53  H19 UNL     1       8.668   2.184   1.115  1.00  0.00           H  
HETATM   54  H20 UNL     1       8.439   3.028  -0.436  1.00  0.00           H  
HETATM   55  H21 UNL     1       8.004   0.086   1.911  1.00  0.00           H  
HETATM   56  H22 UNL     1       7.882  -1.462   1.048  1.00  0.00           H  
HETATM   57  H23 UNL     1       9.110  -0.292   0.462  1.00  0.00           H  
HETATM   58  H24 UNL     1       7.736  -1.242  -1.549  1.00  0.00           H  
HETATM   59  H25 UNL     1       7.967   0.524  -1.990  1.00  0.00           H  
HETATM   60  H26 UNL     1       6.349  -0.228  -1.972  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.813  -0.205  -2.218  1.00  0.00           H  
HETATM   62  H28 UNL     1      -2.303   0.533  -1.667  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.731   1.533  -1.667  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.903  -0.435   1.496  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.006  -2.209  -2.054  1.00  0.00           H  
HETATM   66  H32 UNL     1      -6.237  -0.956  -2.280  1.00  0.00           H  
HETATM   67  H33 UNL     1      -7.126   2.366  -0.673  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.089   1.332  -1.643  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.428   2.851  -0.824  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.987   3.022   1.154  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.627   1.655   2.329  1.00  0.00           H  
HETATM   72  H38 UNL     1      -6.200   2.426   2.283  1.00  0.00           H  
HETATM   73  H39 UNL     1      -7.529  -0.017   0.185  1.00  0.00           H  
HETATM   74  H40 UNL     1      -7.930   1.535   0.942  1.00  0.00           H  
HETATM   75  H41 UNL     1      -7.147   0.157   1.926  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   38
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   23   44
CONECT    6    7   45
CONECT    7    8    8    9
CONECT    9   10   11   46
CONECT   10   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   21
CONECT   14   15   15   16
CONECT   16   17   18
CONECT   17   52   53   54
CONECT   18   19   20   21
CONECT   19   55   56   57
CONECT   20   58   59   60
CONECT   21   22   22
CONECT   23   24   24   25
CONECT   25   26   27
CONECT   26   61   62   63
CONECT   27   28   31   64
CONECT   28   29   30   30
CONECT   29   65   66
CONECT   31   32   33   34
CONECT   32   67   68   69
CONECT   33   70   71   72
CONECT   34   73   74   75
END

HMDB0260208
     RDKit          3D
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-t...
 75 75  0  0  0  0  0  0  0  0999 V2000
   -1.3666   -2.9980   -2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -2.3310   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -3.5782   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.3858   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.6184    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    0.1239    1.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    0.8662    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.8512    2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    0.3051    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    1.2266    2.3858 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7534   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    0.3856   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.7007   -0.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    1.8687   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    2.9263   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.6268   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    2.6101    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.1864   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974   -0.3695    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451   -0.1912   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -0.2389    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.1878    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -0.2776    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.2952    2.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    0.0744   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    0.4843   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -0.0645    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138   -1.1909   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119   -1.5043   -1.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036   -1.9768    0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    1.1657    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657    1.9339   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    2.0525    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    0.6830    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -2.4868   -3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -4.0880   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -2.8068   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.0384   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -3.1745    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -4.2648   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -3.9500   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -2.0570   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.7462   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.5853    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.9713    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -0.7344    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    1.1951    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.8923   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.4591   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7134   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    0.8839   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    3.4415    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680    2.1844    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    3.0277   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0040    0.0859    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820   -1.4621    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104   -0.2922    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7364   -1.2420   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670    0.5237   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489   -0.2276   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -0.2050   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    0.5334   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    1.5333   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.4348    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -2.2091   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -0.9557   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1262    2.3664   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895    1.3317   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    2.8514   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    3.0222    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.6546    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    2.4258    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -0.0171    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9297    1.5346    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468    0.1566    1.9264 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 21 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-{[1-hydroxy-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butylidene]amino}-N,4-dimethylpentanamido)-3,3-dimethylbutanimidate	Generator
2-(2-{[1-hydroxy-2-sulphanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butylidene]amino}-N,4-dimethylpentanamido)-3,3-dimethylbutanimidate	Generator
2-(2-{[1-hydroxy-2-sulphanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butylidene]amino}-N,4-dimethylpentanamido)-3,3-dimethylbutanimidic acid	Generator

Chemical Formula

C₂₃H₄₁N₅O₅S

Average Molecular Weight

499.67

Monoisotopic Molecular Weight

499.282840614

IUPAC Name

N-(1-carbamoyl-2,2-dimethylpropyl)-N,4-dimethyl-2-[2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido]pentanamide

Traditional Name

N-(1-carbamoyl-2,2-dimethylpropyl)-N,4-dimethyl-2-[2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido]pentanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(N)=O)C(C)(C)C

InChI Identifier

InChI=1S/C23H41N5O5S/c1-13(2)12-14(19(31)26(8)16(17(24)29)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H2,24,29)(H,25,30)

InChI Key

CRSZIJZAGWGWTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Leucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Hydantoin
Alpha-amino acid or derivatives
Ureide
N-acyl urea
Fatty acyl
N-acyl-amine
Imidazolidinone
Fatty amide
Tertiary carboxylic acid amide
Imidazolidine
Dicarboximide
Urea
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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)

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	2.83	ALOGPS
logP	0.97	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	131.54 m³·mol⁻¹	ChemAxon
Polarizability	53.6 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
AllCCS	[M+H]+	213.432	32859911
AllCCS	[M+H-H2O]+	212.212	32859911
AllCCS	[M+Na]+	214.837	32859911
AllCCS	[M+NH4]+	214.528	32859911
AllCCS	[M-H]-	215.178	32859911
AllCCS	[M+Na-2H]-	217.557	32859911
AllCCS	[M+HCOO]-	220.299	32859911
DeepCCS	[M+H]+	224.666	30932474
DeepCCS	[M-H]-	222.271	30932474
DeepCCS	[M-2H]-	255.153	30932474
DeepCCS	[M+Na]+	230.579	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(N)=O)C(C)(C)C	3997.3	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(N)=O)C(C)(C)C	3249.3	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(N)=O)C(C)(C)C	3423.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)C(=O)N(C)C(C(N)=O)C(C)(C)C	3500.7	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)C(=O)N(C)C(C(N)=O)C(C)(C)C	3267.6	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)C(=O)N(C)C(C(N)=O)C(C)(C)C	5117.7	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TMS,isomer #2	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C	3389.6	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TMS,isomer #2	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C	3292.9	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TMS,isomer #2	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C	4440.0	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C	3388.3	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C	3216.7	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C	4693.2	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C	3410.9	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C	3423.8	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C	4470.5	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #2	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)[Si](C)(C)C	3436.6	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #2	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)[Si](C)(C)C	3344.2	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #2	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)[Si](C)(C)C	4898.5	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C	3312.1	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C	3390.9	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C	4273.7	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #4	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	3483.8	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #4	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	3406.4	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TMS,isomer #4	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	4329.8	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TMS,isomer #1	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)[Si](C)(C)C	3384.7	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TMS,isomer #1	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)[Si](C)(C)C	3498.6	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TMS,isomer #1	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)[Si](C)(C)C	4181.3	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TMS,isomer #2	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	3552.7	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TMS,isomer #2	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	3529.1	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TMS,isomer #2	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C	4217.7	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C	3449.2	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C	3526.7	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C	4168.5	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,4TMS,isomer #1	CC(C)CC(C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)[Si](C)(C)C	3529.8	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,4TMS,isomer #1	CC(C)CC(C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)[Si](C)(C)C	3622.2	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,4TMS,isomer #1	CC(C)CC(C(=O)N(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C)[Si](C)(C)C	3939.0	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C(N)=O)C(C)(C)C	3749.7	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C(N)=O)C(C)(C)C	3448.9	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C(N)=O)C(C)(C)C	5093.3	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C	3638.2	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C	3480.4	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C	4505.2	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TBDMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C(C)(C)C	3651.3	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TBDMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C(C)(C)C	3411.4	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,1TBDMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C(C)(C)C	4749.8	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C	3882.5	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C	3771.7	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #1	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C	4509.3	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #2	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3903.4	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #2	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3705.6	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #2	CC(C)CC(C(=O)N(C)C(C(N)=O)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4903.9	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C(C)(C)C	3780.0	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C(C)(C)C	3759.4	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C(C)(C)C	4398.1	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #4	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	3915.0	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #4	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	3749.2	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,2TBDMS,isomer #4	CC(C)CC(NC(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)C(=O)N(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	4425.9	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TBDMS,isomer #1	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4026.9	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TBDMS,isomer #1	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4015.1	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TBDMS,isomer #1	CC(C)CC(C(=O)N(C)C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)(C)C)N(C(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4332.2	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TBDMS,isomer #2	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	4179.1	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TBDMS,isomer #2	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	4020.3	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TBDMS,isomer #2	CC(C)CC(NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)S[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C	4311.3	Standard polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TBDMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C(C)(C)C	4075.8	Semi standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TBDMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C(C)(C)C	4046.6	Standard non polar	33892256
(S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide,3TBDMS,isomer #3	CC(C)CC(C(=O)N(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C)N(C(=O)C(S)CCN1C(=O)N(C)C(C)(C)C1=O)[Si](C)(C)C(C)(C)C	4337.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9303500000-7c05ae9cbd2fc05e3887	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

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 (S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide (HMDB0260208)

MOL for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

3D MOL for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

3D SDF for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

3D-SDF for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

PDB for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

3D PDB for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

SMILES for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

INCHI for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

Structure for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

3D Structure for HMDB0260208 ((S)-N-((S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-2-((S)-2-mercapto-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido)-N,4-dimethylpentanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra