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

CovInDB Inhibitor

CI000385

Name

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

Molecular Formula

C₃₀H₃₅ClN₄O₆

Molecular Weight

583.1 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H35ClN4O6/c1-17(2)24(26(36)28-32-21-15-20(31)12-13-23(21)41-28)33-27(37)22-11-8-14-35(22)29(38)25(18(3)4)34-30(39)40-16-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17-18,22,24-25H,8,11,14,16H2,1-4H3,(H,33,37)(H,34,39)/t22-,24-,25-/m0/s1

InChI Key

IZPXYJOYMAAJJN-HVCNVCAESA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

583.1 g/mol

Computed by RDKit

logP

3.82

Computed by ALOGPS

logS

-4.46

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

130.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.