(2S)-N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide

CovInDB Inhibitor

CI005157

Name

(2S)-N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide

Molecular Formula

C₄₀H₅₇N₅O₇

Molecular Weight

719.4257992 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(2S)-N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide

InChI

InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1

InChI Key

BLMPQMFVWMYDKT-NZTKNTHTSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

Cocrystal structures

5D0S 6HWE 5FGE 5FGI 5FGD 5FGG 5FGF 5CZ5 5CZ9 5CZ8 5FHS 5D0V 5D0Z 5L65 4QW4 4QWG 4QWK 4QWF 4QW7 4QWJ 4QWS 4QW6 4QWI 4QWR 4QW5 4QWL 4R67 5L5E 5L5Y

Molecular Weight

719.4257992 g/mol

Computed by RDKit

logP

5.406

Computed by ALOGPS

logS

-4.675

Computed by ALOGPS

Heavy Atom Count

52

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

20

Computed by RDKit

Topological Polar Surface Area

158.47 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.