ethyl(E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxo-3-piperidyl]pent-2-enoate

CovInDB Inhibitor

CI002190

Name

ethyl(E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxo-3-piperidyl]pent-2-enoate

Molecular Formula

C₃₃H₄₄FN₅O₇

Molecular Weight

641.32 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

ethyl(E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxo-3-piperidyl]pent-2-enoate

InChI

InChI=1S/C33H44FN5O7/c1-6-45-29(40)14-13-25(19-23-8-7-15-35-30(23)41)36-32(43)28(18-22-9-11-24(34)12-10-22)39(5)33(44)27(16-20(2)3)37-31(42)26-17-21(4)46-38-26/h9-14,17,20,23,25,27-28H,6-8,15-16,18-19H2,1-5H3,(H,35,41)(H,36,43)(H,37,42)/b14-13+/t23-,25+,27-,28-/m0/s1

InChI Key

MGLHEPMYZIOKRX-DZCIMAGMSA-N

Canonical SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

641.32 g/mol

Computed by RDKit

logP

3.02

Computed by ALOGPS

logS

-4.3

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

159.94 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.