2-[2-[(2S)-3-Methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazol-5-yl]acetic acid

CovInDB Inhibitor

CI000369

Name

2-[2-[(2S)-3-Methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazol-5-yl]acetic acid

Molecular Formula

C₃₂H₃₈N₄O₈

Molecular Weight

606.7 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

2-[2-[(2S)-2-[[(2S)-1-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-1,3-benzoxazol-5-yl]aceticacid

InChI

InChI=1S/C32H38N4O8/c1-18(2)26(28(39)30-33-22-15-21(16-25(37)38)12-13-24(22)44-30)34-29(40)23-11-8-14-36(23)31(41)27(19(3)4)35-32(42)43-17-20-9-6-5-7-10-20/h5-7,9-10,12-13,15,18-19,23,26-27H,8,11,14,16-17H2,1-4H3,(H,34,40)(H,35,42)(H,37,38)/t23-,26-,27-/m0/s1

InChI Key

UAPSOESDBANONU-YGPDHOBYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

606.7 g/mol

Computed by RDKit

logP

3.85

Computed by ALOGPS

logS

-4.31

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

12

Computed by RDKit

Topological Polar Surface Area

170.97 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.