(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenyl-propanoyl]amino]-N-[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]-3-phenyl-propanamide

CovInDB Inhibitor

CI004866

Name

(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenyl-propanoyl]amino]-N-[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]-3-phenyl-propanamide

Molecular Formula

C₃₄H₃₉N₇O₅S₂

Molecular Weight

689.25 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenyl-propanoyl]amino]-N-[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]-3-phenyl-propanamide

InChI

InChI=1S/C34H39N7O5S2/c35-34(36)38-18-10-17-27(30(42)33-37-19-20-47-33)39-31(43)28(21-24-11-4-1-5-12-24)40-32(44)29(22-25-13-6-2-7-14-25)41-48(45,46)23-26-15-8-3-9-16-26/h1-9,11-16,19-20,27-29,41H,10,17-18,21-23H2,(H,39,43)(H,40,44)(H4,35,36,38)/t27-,28-,29+/m0/s1

InChI Key

UTHIXVNTGHQWPR-YTCPBCGMSA-N

Canonical SMILES

N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

689.25 g/mol

Computed by RDKit

logP

2.01

Computed by ALOGPS

logS

-5.12

Computed by ALOGPS

Heavy Atom Count

48

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

6

Computed by RDKit

Rotatable Bond Count

18

Computed by RDKit

Topological Polar Surface Area

196.23 Ų

Computed by RDKit

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