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

CovInDB Inhibitor

CI000354

Name

Benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(hydroxymethyl)-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-(hydroxymethyl)-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(37)29-32-22-15-21(16-36)12-13-24(22)42-29)33-28(38)23-11-8-14-35(23)30(39)26(19(3)4)34-31(40)41-17-20-9-6-5-7-10-20/h5-7,9-10,12-13,15,18-19,23,25-26,36H,8,11,14,16-17H2,1-4H3,(H,33,38)(H,34,40)/t23-,25-,26-/m0/s1

InChI Key

QANSRACKNFOXFE-RNXOBYDBSA-N

Canonical SMILES

CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(CO)ccc2o1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

578.7 g/mol

Computed by RDKit

logP

3.14

Computed by ALOGPS

logS

-4.16

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

3

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

151.07 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.