Benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-ethoxypyridin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

CovInDB Inhibitor

CI000346

Name

Benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-ethoxypyridin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Molecular Formula

C₃₀H₄₀N₄O₆

Molecular Weight

552.7 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-1-[(2S)-2-[[(1S)-1-(3-ethoxypyridine-2-carbonyl)-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

InChI

InChI=1S/C30H40N4O6/c1-6-39-23-15-10-16-31-26(23)27(35)24(19(2)3)32-28(36)22-14-11-17-34(22)29(37)25(20(4)5)33-30(38)40-18-21-12-8-7-9-13-21/h7-10,12-13,15-16,19-20,22,24-25H,6,11,14,17-18H2,1-5H3,(H,32,36)(H,33,38)/t22-,24-,25-/m0/s1

InChI Key

UITIFVDLXVVARC-HVCNVCAESA-N

Canonical SMILES

CCOc1cccnc1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

552.7 g/mol

Computed by RDKit

logP

3.58

Computed by ALOGPS

logS

-4.77

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

126.93 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.