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

CovInDB Inhibitor

CI000355

Name

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

Molecular Formula

C₃₂H₃₈N₄O₈

Molecular Weight

606.7 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

methyl2-[(2S)-2-[[(2S)-1-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-1,3-benzoxazole-5-carboxylate

InChI

InChI=1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-16-21(31(40)42-5)13-14-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1

InChI Key

SHBVDGLYMDDFQK-RNXOBYDBSA-N

Canonical SMILES

COC(=O)c1ccc2oc(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

606.7 g/mol

Computed by RDKit

logP

3.53

Computed by ALOGPS

logS

-4.38

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

157.14 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.