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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:44:28 UTC

Update Date

2021-09-26 23:14:14 UTC

HMDB ID

HMDB0257703

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide

Description

(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide, also known as 2-amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanimidate, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on (2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-n-[(2s)-1-[acetyl-[(2s)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide 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-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide 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

  Mrv1652309112120442D          

 27 26  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737    4.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    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
  3  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0257703
     RDKit          3D
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl...
 64 63  0  0  0  0  0  0  0  0999 V2000
   -6.1547    2.2779   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    0.9386   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    0.8909   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    2.0146   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.9775    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    3.0120    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    4.1804    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    0.6030    1.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.0244    2.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.2174    3.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    0.7929    2.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.2046    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    1.2108   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -0.9273   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -2.0715    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -3.2358    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -4.2800    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -2.9179    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.5295   -0.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.6498   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.7078   -0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    0.7397   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -0.5683   -1.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.0910   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    1.2496   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.6348    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.0228   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658    2.7176   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643    2.1400   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    2.9679   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.1497   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    0.7798   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    1.0485    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -0.0989   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    2.0864   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    2.9501   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    2.1847    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    2.7767    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.2645    3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -1.2373    4.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -2.1551    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.3354   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.5453    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.8256    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -3.6309   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -3.8008    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -4.8588    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -4.9722    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -3.2058   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -3.6080    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.9138    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -1.3668   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    1.5155   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.1273   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.5621   -2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.3247    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.0246    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    2.0661   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    2.4814    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    1.8930   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    0.7432    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -0.2484   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    0.2713   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -0.8393   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
M  END

  Mrv1652309112120442D          

 27 26  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737    4.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    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
  3  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257703

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)23(15(6)25)20(27)18(11-14(4)5)22-19(26)17(21)10-13(2)3/h12-14,16-18H,7-11,21H2,1-6H3,(H,22,26)

> <INCHI_KEY>
GOVKMYNMVXJDQS-UHFFFAOYSA-N

> <FORMULA>
C20H37N3O4

> <MOLECULAR_WEIGHT>
383.533

> <EXACT_MASS>
383.278406683

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.372003633478876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.098122781666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.416765131794442

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.817665748954685

> <JCHEM_PKA_STRONGEST_BASIC>
7.931697153708108

> <JCHEM_POLAR_SURFACE_AREA>
109.57000000000001

> <JCHEM_REFRACTIVITY>
104.80579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257703
     RDKit          3D
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl...
 64 63  0  0  0  0  0  0  0  0999 V2000
   -6.1547    2.2779   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    0.9386   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    0.8909   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    2.0146   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.9775    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    3.0120    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    4.1804    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    0.6030    1.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.0244    2.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.2174    3.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    0.7929    2.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.2046    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    1.2108   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -0.9273   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -2.0715    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -3.2358    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -4.2800    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -2.9179    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.5295   -0.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.6498   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.7078   -0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    0.7397   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -0.5683   -1.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.0910   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    1.2496   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.6348    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.0228   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658    2.7176   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643    2.1400   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    2.9679   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.1497   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    0.7798   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    1.0485    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -0.0989   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    2.0864   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    2.9501   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    2.1847    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    2.7767    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.2645    3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -1.2373    4.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -2.1551    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.3354   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.5453    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.8256    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -3.6309   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -3.8008    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -4.8588    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -4.9722    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -3.2058   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -3.6080    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.9138    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -1.3668   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    1.5155   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.1273   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.5621   -2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.3247    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.0246    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    2.0661   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    2.4814    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    1.8930   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    0.7432    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -0.2484   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    0.2713   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -0.8393   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  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       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   5.128   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.884   4.358   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      15.551   7.438   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      15.551   8.978   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.217   9.748   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.885   9.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.885   5.128   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.218   8.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.552   9.748   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.552  11.288   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.886   8.978   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      19.552   6.668   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.791   8.684   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      22.219   5.128   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0257703
HETATM    1  C1  UNL     1      -6.155   2.278  -1.730  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.438   0.939  -1.588  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.650   0.891  -0.307  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.600   2.015  -0.297  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.822   1.977   0.963  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.789   3.012   1.053  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.989   4.180   0.751  1.00  0.00           O  
HETATM    8  N1  UNL     1      -2.249   0.603   1.243  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.774   0.024   2.372  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.616  -1.217   3.112  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.686   0.793   2.981  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.315   0.205   0.318  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.124   1.211  -0.598  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.465  -0.927  -0.019  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.458  -2.072   0.864  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.468  -3.236   0.472  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.179  -4.280   1.582  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.917  -2.918   0.582  1.00  0.00           C  
HETATM   19  N2  UNL     1       0.796  -0.530  -0.568  1.00  0.00           N  
HETATM   20  C15 UNL     1       1.511   0.650  -0.576  1.00  0.00           C  
HETATM   21  O4  UNL     1       1.168   1.708  -0.045  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.864   0.740  -1.286  1.00  0.00           C  
HETATM   23  N3  UNL     1       3.077  -0.568  -1.823  1.00  0.00           N  
HETATM   24  C17 UNL     1       3.900   1.091  -0.291  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.301   1.250  -0.792  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.206   1.635   0.402  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.927   0.023  -1.380  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.266   2.718  -0.702  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.164   2.140  -2.154  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.528   2.968  -2.328  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.199   0.150  -1.614  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.787   0.780  -2.465  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.310   1.049   0.565  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.186  -0.099  -0.205  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.067   2.086  -1.238  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.256   2.950  -0.278  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.557   2.185   1.798  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.801   2.777   1.395  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.605  -1.264   3.560  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.281  -1.237   4.045  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.793  -2.155   2.559  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.077  -1.335  -0.994  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.454  -2.545   0.864  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.196  -1.826   1.928  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.207  -3.631  -0.496  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.038  -3.801   2.552  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.710  -4.859   1.302  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.045  -4.972   1.665  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.460  -3.206  -0.349  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.389  -3.608   1.351  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.158  -1.914   0.964  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.250  -1.367  -1.126  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.705   1.515  -2.050  1.00  0.00           H  
HETATM   54  H27 UNL     1       3.690  -1.127  -1.238  1.00  0.00           H  
HETATM   55  H28 UNL     1       3.311  -0.562  -2.807  1.00  0.00           H  
HETATM   56  H29 UNL     1       3.917   0.325   0.543  1.00  0.00           H  
HETATM   57  H30 UNL     1       3.566   2.025   0.223  1.00  0.00           H  
HETATM   58  H31 UNL     1       5.407   2.066  -1.529  1.00  0.00           H  
HETATM   59  H32 UNL     1       5.778   2.481   0.959  1.00  0.00           H  
HETATM   60  H33 UNL     1       7.191   1.893  -0.019  1.00  0.00           H  
HETATM   61  H34 UNL     1       6.368   0.743   1.045  1.00  0.00           H  
HETATM   62  H35 UNL     1       5.591  -0.248  -2.379  1.00  0.00           H  
HETATM   63  H36 UNL     1       7.035   0.271  -1.508  1.00  0.00           H  
HETATM   64  H37 UNL     1       5.946  -0.839  -0.654  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    8   37
CONECT    6    7    7   38
CONECT    8    9   12
CONECT    9   10   11   11
CONECT   10   39   40   41
CONECT   12   13   13   14
CONECT   14   15   19   42
CONECT   15   16   43   44
CONECT   16   17   18   45
CONECT   17   46   47   48
CONECT   18   49   50   51
CONECT   19   20   52
CONECT   20   21   21   22
CONECT   22   23   24   53
CONECT   23   54   55
CONECT   24   25   56   57
CONECT   25   26   27   58
CONECT   26   59   60   61
CONECT   27   62   63   64
END

HMDB0257703
     RDKit          3D
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl...
 64 63  0  0  0  0  0  0  0  0999 V2000
   -6.1547    2.2779   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    0.9386   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    0.8909   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    2.0146   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.9775    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    3.0120    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    4.1804    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    0.6030    1.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.0244    2.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.2174    3.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    0.7929    2.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.2046    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    1.2108   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -0.9273   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -2.0715    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -3.2358    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -4.2800    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -2.9179    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -0.5295   -0.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.6498   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.7078   -0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    0.7397   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -0.5683   -1.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.0910   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    1.2496   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.6348    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.0228   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658    2.7176   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643    2.1400   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    2.9679   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.1497   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    0.7798   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    1.0485    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -0.0989   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    2.0864   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    2.9501   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    2.1847    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    2.7767    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.2645    3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -1.2373    4.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -2.1551    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.3354   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.5453    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.8256    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -3.6309   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -3.8008    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -4.8588    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -4.9722    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -3.2058   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -3.6080    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.9138    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -1.3668   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    1.5155   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.1273   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.5621   -2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.3247    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.0246    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    2.0661   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    2.4814    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    1.8930   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    0.7432    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -0.2484   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    0.2713   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -0.8393   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
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 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
 10 39  1  0
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 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
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 18 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanimidate	HMDB

Chemical Formula

C₂₀H₃₇N₃O₄

Average Molecular Weight

383.533

Monoisotopic Molecular Weight

383.278406683

IUPAC Name

2-amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanamide

Traditional Name

2-amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanamide

CAS Registry Number

Not Available

SMILES

CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C

InChI Identifier

InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)23(15(6)25)20(27)18(11-14(4)5)22-19(26)17(21)10-13(2)3/h12-14,16-18H,7-11,21H2,1-6H3,(H,22,26)

InChI Key

GOVKMYNMVXJDQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-amine
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Acetamide
Dicarboximide
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Aldehyde
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.1	ALOGPS
logP	2.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.57 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	104.81 m³·mol⁻¹	ChemAxon
Polarizability	43.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	204.95	30932474
DeepCCS	[M-H]-	202.025	30932474
DeepCCS	[M-2H]-	236.884	30932474
DeepCCS	[M+Na]+	212.111	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C	3179.3	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C	2514.1	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C	2430.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C	2663.6	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C	2489.0	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C	4195.9	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TMS,isomer #2	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C	2543.2	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TMS,isomer #2	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C	2544.3	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TMS,isomer #2	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C	3513.0	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C	2465.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C	2522.4	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C	3852.3	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C	2662.4	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C	2599.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C	3422.5	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C	2627.0	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C	2586.8	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C	3758.0	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C	2537.9	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C	2647.1	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C	3179.8	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #4	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C	2659.7	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #4	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C	2694.1	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TMS,isomer #4	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C	3323.7	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C	2674.9	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C	2702.9	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C	3176.9	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C	2774.0	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C	2749.0	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C	3285.2	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2690.2	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2786.7	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3014.1	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,4TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2827.0	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,4TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2833.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,4TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3054.8	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C	2905.7	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C	2654.9	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C	4206.8	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TBDMS,isomer #2	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C	2784.4	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TBDMS,isomer #2	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C	2727.8	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TBDMS,isomer #2	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C	3524.5	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TBDMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C	2728.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TBDMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C	2694.0	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,1TBDMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C	3851.9	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C	3129.7	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C	2917.9	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C	3541.8	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C	3107.1	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C	2904.2	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C	3817.5	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3001.8	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2993.0	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3327.6	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #4	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.5	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #4	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.4	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,2TBDMS,isomer #4	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3397.1	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3344.8	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3174.4	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3411.2	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3508.3	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3204.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3451.1	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TBDMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.6	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TBDMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.5	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,3TBDMS,isomer #3	CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3238.7	Standard polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,4TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3751.6	Semi standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,4TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3450.8	Standard non polar	33892256
(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide,4TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(C)=O)C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.5	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-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-9513000000-f135e9265db5a30fe548	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide 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

16134471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23110360

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-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide (HMDB0257703)

MOL for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D MOL for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D SDF for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D-SDF for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

PDB for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D PDB for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

SMILES for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

INCHI for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

Structure for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D Structure for HMDB0257703 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra