Ethyl (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

CI000251

Name

Ethyl (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

C₂₅H₃₁N₅O₇

Molecular Weight

513.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

ethyl(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/C25H31N5O7/c1-4-20(30-12-6-7-18(25(30)35)28-23(33)19-13-15(3)37-29-19)24(34)27-17(8-9-21(31)36-5-2)14-16-10-11-26-22(16)32/h6-9,12-13,16-17,20H,4-5,10-11,14H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/b9-8+/t16-,17+,20-/m0/s1

InChI Key

ULUGRMVVZIBKKS-IAQSFYBOSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

513.5 g/mol

Computed by RDKit

logP

1.04

Computed by ALOGPS

logS

-3.39

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

11

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.