Benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-methoxy-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

CovInDB Inhibitor

CI000348

Name

Benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-methoxy-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Molecular Formula

C₃₁H₃₈N₄O₇

Molecular Weight

578.7 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-1-[(2S)-2-[[(1S)-1-(5-methoxy-1,3-benzoxazole-2-carbonyl)-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

InChI

InChI=1S/C31H38N4O7/c1-18(2)25(27(36)29-32-22-16-21(40-5)13-14-24(22)42-29)33-28(37)23-12-9-15-35(23)30(38)26(19(3)4)34-31(39)41-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,33,37)(H,34,39)/t23-,25-,26-/m0/s1

InChI Key

OMNVHFREIBWBQE-RNXOBYDBSA-N

Canonical SMILES

COc1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)nc2c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

578.7 g/mol

Computed by RDKit

logP

3.67

Computed by ALOGPS

logS

-4.32

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

140.07 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.