Benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

CovInDB Inhibitor

CI000257

Name

Benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Molecular Formula

C₃₀H₃₃N₅O₇

Molecular Weight

575.6 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzyl(E,4S)-4-[[(2S)-2-[3-[(5-methylisoxazole-3-carbonyl)amino]-2-oxo-1-pyridyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

InChI

InChI=1S/C30H33N5O7/c1-3-25(35-15-7-10-23(30(35)40)33-28(38)24-16-19(2)42-34-24)29(39)32-22(17-21-13-14-31-27(21)37)11-12-26(36)41-18-20-8-5-4-6-9-20/h4-12,15-16,21-22,25H,3,13-14,17-18H2,1-2H3,(H,31,37)(H,32,39)(H,33,38)/b12-11+/t21-,22+,25-/m0/s1

InChI Key

JCRZIFCWUXJHSS-CKQBFUQQSA-N

Canonical SMILES

CC[C@@H](C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

575.6 g/mol

Computed by RDKit

logP

1.91

Computed by ALOGPS

logS

-3.84

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

161.63 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.