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

CovInDB Inhibitor

CI000341

Name

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

Molecular Formula

C₃₃H₄₀N₄O₈

Molecular Weight

620.7 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

methyl2-[2-[(2S)-2-[[(2S)-1-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-1,3-benzoxazol-5-yl]acetate

InChI

InChI=1S/C33H40N4O8/c1-19(2)27(29(39)31-34-23-16-22(17-26(38)43-5)13-14-25(23)45-31)35-30(40)24-12-9-15-37(24)32(41)28(20(3)4)36-33(42)44-18-21-10-7-6-8-11-21/h6-8,10-11,13-14,16,19-20,24,27-28H,9,12,15,17-18H2,1-5H3,(H,35,40)(H,36,42)/t24-,27-,28-/m0/s1

InChI Key

CZUVKDUJAMDWKZ-WIRXVTQYSA-N

Canonical SMILES

COC(=O)Cc1ccc2oc(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

620.7 g/mol

Computed by RDKit

logP

3.56

Computed by ALOGPS

logS

-4.41

Computed by ALOGPS

Heavy Atom Count

45

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

157.14 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.