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

CovInDB Inhibitor

CI005169

Name

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

Molecular Formula

C₃₇H₅₀ClN₅O₆

Molecular Weight

695.344962 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C37H50ClN5O6/c1-23(2)19-29(32(44)37(5)22-49-37)40-35(47)31(21-25-9-7-6-8-10-25)42-34(46)30(20-24(3)4)41-33(45)26-15-17-43(18-16-26)36(48)39-28-13-11-27(38)12-14-28/h6-14,23-24,26,29-31H,15-22H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t29-,30-,31-,37+/m0/s1

InChI Key

ZLCXYSYVRJMREV-CQMLEQORSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)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

695.344962 g/mol

Computed by RDKit

logP

5.834

Computed by ALOGPS

logS

-6.288

Computed by ALOGPS

Heavy Atom Count

49

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

149.24 Ų

Computed by RDKit

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