methyl (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

CI005564

Name

methyl (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

C₂₅H₂₉FN₄O₆

Molecular Weight

500.2071129 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

methyl (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/C25H29FN4O6/c1-15-12-21(30-36-15)25(34)29-20(13-16-5-7-18(26)8-6-16)24(33)28-19(9-10-22(31)35-2)14-17-4-3-11-27-23(17)32/h5-10,12,17,19-20H,3-4,11,13-14H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)/b10-9+/t17-,19+,20-/m0/s1

InChI Key

HWVZBWAHOBZWLI-PKGCSEMASA-N

Canonical SMILES

COC(=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

500.2071129 g/mol

Computed by RDKit

logP

2.386

Computed by ALOGPS

logS

-3.826

Computed by ALOGPS

Heavy Atom Count

36

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

10

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.