ethyl(E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

CovInDB Inhibitor

CI002228

Name

ethyl(E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Molecular Formula

C₃₀H₃₇FN₄O₈

Molecular Weight

600.26 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

ethyl(E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

InChI

InChI=1S/C30H37FN4O8/c1-5-41-25(36)11-10-22(16-20-12-13-32-27(20)37)33-29(39)24(15-19-6-8-21(31)9-7-19)42-30(40)26(17(2)3)34-28(38)23-14-18(4)43-35-23/h6-11,14,17,20,22,24,26H,5,12-13,15-16H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)/b11-10+/t20-,22+,24-,26-/m0/s1

InChI Key

NOGZNKUJYKEFLY-YKZLWQQASA-N

Canonical SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)OC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

600.26 g/mol

Computed by RDKit

logP

2.68

Computed by ALOGPS

logS

-4.24

Computed by ALOGPS

Heavy Atom Count

43

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

14

Computed by RDKit

Topological Polar Surface Area

165.93 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.