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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:01:57 UTC

Update Date

2021-09-26 23:00:28 UTC

HMDB ID

HMDB0249521

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate

Description

Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate, also known as N2-{1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}-N3-propyloxirane-2,3-dicarboximidate or ca 074 methyl ester, 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 Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl n-({(2s,3s)-3-[(propylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-prolinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate 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


  Mrv1652309112106022D          

 28 29  0  0  0  0            999 V2000
   -2.3655    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -0.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -5.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -5.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -5.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -5.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -6.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -6.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -6.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -7.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -7.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 20 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
M  END

HMDB0249521
     RDKit          3D
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl...
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.0689    1.8259    2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524    1.9424    3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    1.1194    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    1.5434    0.9133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.9009   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -0.0249    0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.3315   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.3453   -2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.4046   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.0852   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.7214   -3.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.2125   -1.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.0282   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.7427   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.7372   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.7537   -0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.7862    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    1.9825    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    0.7903   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -0.1361   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.9065    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.7264    1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.8136    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -2.5732    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.4808   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -2.0764   -3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -2.2738   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -3.7355   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086    0.8195    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.6435    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    1.8461    3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308    1.4872    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297    2.9915    3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    0.0484    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.2596    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    2.3160    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    2.1222   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.1297   -3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.3733   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.4547   -2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.7602    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    1.5409    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    2.1879    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    2.8734   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    1.0050   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857    0.2482   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -0.8411   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -1.8961    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -2.9844    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928   -3.2912    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -1.7457   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.6194   -4.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -3.1547   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.7226   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -2.0375    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -2.2214   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -4.2774   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -3.7447   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -4.2738   -0.1199 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  9  7  1  0
 20 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END


  Mrv1652309112106022D          

 28 29  0  0  0  0            999 V2000
   -2.3655    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -0.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -5.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -5.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -5.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -5.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -6.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -6.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -6.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -7.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -7.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 20 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
M  END
> <DATABASE_ID>
HMDB0249521

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)

> <INCHI_KEY>
XGWSRLSPWIEMLQ-UHFFFAOYSA-N

> <FORMULA>
C19H31N3O6

> <MOLECULAR_WEIGHT>
397.472

> <EXACT_MASS>
397.22128573

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68426636821302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(3-methyl-2-{[3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl)pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.3065530106666668

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.266427752112044

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197760012931646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329023768813982

> <JCHEM_POLAR_SURFACE_AREA>
117.34000000000002

> <JCHEM_REFRACTIVITY>
99.34439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-(3-methyl-2-{[3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl)pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249521
     RDKit          3D
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl...
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.0689    1.8259    2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524    1.9424    3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    1.1194    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    1.5434    0.9133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.9009   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -0.0249    0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.3315   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.3453   -2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.4046   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.0852   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.7214   -3.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.2125   -1.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.0282   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.7427   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.7372   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.7537   -0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.7862    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    1.9825    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    0.7903   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -0.1361   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.9065    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.7264    1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.8136    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -2.5732    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.4808   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -2.0764   -3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -2.2738   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -3.7355   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086    0.8195    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.6435    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    1.8461    3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308    1.4872    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297    2.9915    3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    0.0484    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.2596    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    2.3160    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    2.1222   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.1297   -3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.3733   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.4547   -2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.7602    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    1.5409    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    2.1879    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    2.8734   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    1.0050   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857    0.2482   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -0.8411   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -1.8961    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -2.9844    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928   -3.2912    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -1.7457   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.6194   -4.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -3.1547   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.7226   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -2.0375    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -2.2214   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -4.2774   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -3.7447   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -4.2738   -0.1199 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  9  7  1  0
 20 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.416   2.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.416   1.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.082   0.260   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.082  -1.280   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.748  -2.050   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.415  -1.280   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.748  -3.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.978  -4.924   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.518  -4.924   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.355  -5.694   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.689  -4.924   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.355  -7.234   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.689  -8.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.023  -7.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.357  -8.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.023  -5.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.357  -4.924   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.689  -9.544   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.355 -10.314   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       3.023 -10.314   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.430  -9.688   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.460 -10.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.690 -12.166   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.184 -11.846   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.039 -12.876   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.575 -12.400   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.360 -14.382   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.824 -14.858   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    7                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0249521
HETATM    1  C1  UNL     1       7.069   1.826   2.645  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.652   1.942   3.137  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.700   1.119   2.305  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.708   1.543   0.913  1.00  0.00           N  
HETATM    5  C4  UNL     1       3.871   0.901  -0.060  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.161  -0.025   0.360  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.870   1.331  -1.459  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.762   0.345  -2.429  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.845   1.405  -2.426  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.431   1.085  -2.462  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.720   1.721  -3.367  1.00  0.00           O  
HETATM   12  N2  UNL     1       0.671   0.212  -1.705  1.00  0.00           N  
HETATM   13  C8  UNL     1      -0.780  -0.028  -1.845  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.531   0.743  -0.878  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.780   1.737  -0.332  1.00  0.00           O  
HETATM   16  N3  UNL     1      -2.795   0.754  -0.352  1.00  0.00           N  
HETATM   17  C10 UNL     1      -3.281   1.786   0.599  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.716   1.983   0.216  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.131   0.790  -0.568  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.901  -0.136  -0.461  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.120  -0.907   0.809  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.381  -0.726   1.782  1.00  0.00           O  
HETATM   23  O6  UNL     1      -5.145  -1.814   0.886  1.00  0.00           O  
HETATM   24  C15 UNL     1      -5.381  -2.573   2.087  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.022  -1.481  -1.900  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.217  -2.076  -3.103  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.612  -2.274  -0.702  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.965  -3.735  -1.017  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.209   0.819   2.148  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.378   2.643   1.948  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.761   1.846   3.503  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.631   1.487   4.174  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.330   2.992   3.235  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.998   0.048   2.434  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.699   1.260   2.754  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.314   2.316   0.608  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.712   2.122  -1.608  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.096   2.130  -3.308  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.090  -0.373  -0.957  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.001   0.455  -2.848  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.755   2.760   0.410  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.080   1.541   1.638  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.335   2.188   1.109  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.849   2.873  -0.467  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.381   1.005  -1.629  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.986   0.248  -0.138  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.910  -0.841  -1.300  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.745  -1.896   2.892  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.429  -2.984   2.409  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.193  -3.291   1.883  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.101  -1.746  -2.108  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.671  -1.619  -4.001  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.339  -3.155  -3.118  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.834  -1.723  -2.910  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.203  -2.038   0.207  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.442  -2.221  -0.454  1.00  0.00           H  
HETATM   57  H29 UNL     1      -0.095  -4.277  -1.469  1.00  0.00           H  
HETATM   58  H30 UNL     1      -1.826  -3.745  -1.719  1.00  0.00           H  
HETATM   59  H31 UNL     1      -1.299  -4.274  -0.120  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36
CONECT    5    6    6    7
CONECT    7    8    9   37
CONECT    8    9
CONECT    9   10   38
CONECT   10   11   11   12
CONECT   12   13   39
CONECT   13   14   25   40
CONECT   14   15   15   16
CONECT   16   17   20
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   45   46
CONECT   20   21   47
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   48   49   50
CONECT   25   26   27   51
CONECT   26   52   53   54
CONECT   27   28   55   56
CONECT   28   57   58   59
END

HMDB0249521
     RDKit          3D
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl...
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.0689    1.8259    2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524    1.9424    3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    1.1194    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    1.5434    0.9133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.9009   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -0.0249    0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.3315   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.3453   -2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.4046   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.0852   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.7214   -3.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.2125   -1.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.0282   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.7427   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.7372   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.7537   -0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.7862    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    1.9825    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    0.7903   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -0.1361   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.9065    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.7264    1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.8136    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -2.5732    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.4808   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -2.0764   -3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -2.2738   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -3.7355   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086    0.8195    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.6435    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    1.8461    3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308    1.4872    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297    2.9915    3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    0.0484    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.2596    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    2.3160    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    2.1222   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.1297   -3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.3733   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.4547   -2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.7602    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    1.5409    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    2.1879    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    2.8734   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    1.0050   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857    0.2482   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -0.8411   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -1.8961    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -2.9844    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928   -3.2912    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -1.7457   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.6194   -4.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -3.1547   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.7226   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -2.0375    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -2.2214   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -4.2774   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -3.7447   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -4.2738   -0.1199 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  9  7  1  0
 20 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-yl}carbonyl)-L-isoleucyl-L-prolinic acid	Generator
N2-{1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}-N3-propyloxirane-2,3-dicarboximidate	HMDB
CA 074 methyl ester	HMDB
CA-074me	HMDB
CA074me	HMDB

Chemical Formula

C₁₉H₃₁N₃O₆

Average Molecular Weight

397.472

Monoisotopic Molecular Weight

397.22128573

IUPAC Name

methyl 1-(3-methyl-2-{[3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl)pyrrolidine-2-carboxylate

Traditional Name

methyl 1-(3-methyl-2-{[3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl)pyrrolidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)OC

InChI Identifier

InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)

InChI Key

XGWSRLSPWIEMLQ-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
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Oxirane carboxylic acid or derivatives
Methyl ester
Tertiary carboxylic acid amide
Pyrrolidine
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.76	ALOGPS
logP	0.31	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.34 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	99.34 m³·mol⁻¹	ChemAxon
Polarizability	41.68 Å³	ChemAxon
Number of Rings	2	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]+	201.502	30932474
DeepCCS	[M-H]-	199.144	30932474
DeepCCS	[M-2H]-	233.269	30932474
DeepCCS	[M+Na]+	208.621	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	194.0	32859911
AllCCS	[M+NH4]+	198.2	32859911
AllCCS	[M+Na]+	198.8	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.8251 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.73 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2324.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	186.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	163.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	442.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	545.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	155.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	998.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	464.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1558.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	236.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	154.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	18.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate	CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)OC	3647.3	Standard polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate	CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)OC	2669.0	Standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate	CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)OC	2914.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C	2868.9	Semi standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C	2766.3	Standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C	4065.1	Standard polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C	2801.7	Semi standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C	2736.9	Standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C	3940.4	Standard polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,2TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C)[Si](C)(C)C	2833.2	Semi standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,2TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C)[Si](C)(C)C	2778.9	Standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,2TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C)[Si](C)(C)C	3656.4	Standard polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C(C)(C)C	3112.0	Semi standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C(C)(C)C	2951.9	Standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C(C)(C)C	4067.2	Standard polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TBDMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C(C)(C)C	3048.6	Semi standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TBDMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C(C)(C)C	2911.2	Standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,1TBDMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C(C)(C)C	3957.1	Standard polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,2TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3338.3	Semi standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,2TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3127.9	Standard non polar	33892256
Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate,2TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)OC)C(C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3771.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kg-9658000000-7833926f9bc1470f7231	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate 10V, Positive-QTOF	splash10-0002-1219000000-916869e81c9dedd020ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate 20V, Positive-QTOF	splash10-006w-9512000000-6e0262b55183258286be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate 40V, Positive-QTOF	splash10-05gm-9210000000-1cd1aa340c6d193897af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate 10V, Negative-QTOF	splash10-0002-0209000000-48849d1ba6a0a6a29812	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate 20V, Negative-QTOF	splash10-002b-6937000000-70892908d983c95db3c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate 40V, Negative-QTOF	splash10-0006-9400000000-0e52c524600fa7ccc871	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

3887

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4027

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 Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate (HMDB0249521)

MOL for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

3D MOL for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

3D SDF for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

3D-SDF for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

PDB for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

3D PDB for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

SMILES for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

INCHI for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

Structure for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

3D Structure for HMDB0249521 (Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra