N1-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-N4-(2-hydroxyethyl)piperidine-1,4-dicarboxamide

CovInDB Inhibitor

CI005143

Name

N1-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-N4-(2-hydroxyethyl)piperidine-1,4-dicarboxamide

Molecular Formula

C₃₃H₅₁N₅O₇

Molecular Weight

629.378849 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N1-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-N4-(2-hydroxyethyl)piperidine-1,4-dicarboxamide

InChI

InChI=1S/C33H51N5O7/c1-21(2)17-25(28(40)33(5)20-45-33)35-31(43)27(19-23-9-7-6-8-10-23)36-30(42)26(18-22(3)4)37-32(44)38-14-11-24(12-15-38)29(41)34-13-16-39/h6-10,21-22,24-27,39H,11-20H2,1-5H3,(H,34,41)(H,35,43)(H,36,42)(H,37,44)/t25-,26-,27-,33+/m0/s1

InChI Key

AKCVLEOAAJJALJ-CLFOAKAGSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(C(=O)NCCO)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

629.378849 g/mol

Computed by RDKit

logP

2.89

Computed by ALOGPS

logS

-3.615

Computed by ALOGPS

Heavy Atom Count

45

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

5

Computed by RDKit

Rotatable Bond Count

16

Computed by RDKit

Topological Polar Surface Area

169.47 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.