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

CovInDB Inhibitor

CI005563

Name

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

Molecular Formula

C₂₆H₃₁FN₄O₆

Molecular Weight

514.2227629 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H31FN4O6/c1-3-36-23(32)11-10-20(15-18-5-4-12-28-24(18)33)29-25(34)21(14-17-6-8-19(27)9-7-17)30-26(35)22-13-16(2)37-31-22/h6-11,13,18,20-21H,3-5,12,14-15H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)/b11-10+/t18-,20+,21-/m0/s1

InChI Key

GTWJSPGZXCNOEY-ZXTHHGFMSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

514.2227629 g/mol

Computed by RDKit

logP

2.917

Computed by ALOGPS

logS

-4.1

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

139.63 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.