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)piperazine-1,4-dicarboxamide

CovInDB Inhibitor

CI005167

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)piperazine-1,4-dicarboxamide

Molecular Formula

C₃₆H₄₉ClN₆O₆

Molecular Weight

696.340211 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)piperazine-1,4-dicarboxamide

InChI

InChI=1S/C36H49ClN6O6/c1-23(2)19-28(31(44)36(5)22-49-36)39-33(46)30(21-25-9-7-6-8-10-25)40-32(45)29(20-24(3)4)41-35(48)43-17-15-42(16-18-43)34(47)38-27-13-11-26(37)12-14-27/h6-14,23-24,28-30H,15-22H2,1-5H3,(H,38,47)(H,39,46)(H,40,45)(H,41,48)/t28-,29-,30-,36+/m0/s1

InChI Key

MKGNEAHNDHHZJN-VUXROXARSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCN(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

696.340211 g/mol

Computed by RDKit

logP

5.511

Computed by ALOGPS

logS

-6.087

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

14

Computed by RDKit

Topological Polar Surface Area

152.48 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.