2-[(2S)-3-Methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylic acid

CovInDB Inhibitor

CI000330

Name

2-[(2S)-3-Methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylic acid

Molecular Formula

C₃₁H₃₆N₄O₈

Molecular Weight

592.6 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

2-[(2S)-2-[[(2S)-1-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-1,3-benzoxazole-5-carboxylicacid

InChI

InChI=1S/C31H36N4O8/c1-17(2)24(26(36)28-32-21-15-20(30(39)40)12-13-23(21)43-28)33-27(37)22-11-8-14-35(22)29(38)25(18(3)4)34-31(41)42-16-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17-18,22,24-25H,8,11,14,16H2,1-4H3,(H,33,37)(H,34,41)(H,39,40)/t22-,24-,25-/m0/s1

InChI Key

YEWOBOCNWDLYBI-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(C(=O)O)ccc2o1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

592.6 g/mol

Computed by RDKit

logP

2.88

Computed by ALOGPS

logS

-4.3

Computed by ALOGPS

Heavy Atom Count

43

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

168.14 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.