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-methoxyphenyl)piperazine-1,4-dicarboxamide

CovInDB Inhibitor

CI005166

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-methoxyphenyl)piperazine-1,4-dicarboxamide

Molecular Formula

C₃₇H₅₂N₆O₇

Molecular Weight

692.389748 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-methoxyphenyl)piperazine-1,4-dicarboxamide

InChI

InChI=1S/C37H52N6O7/c1-24(2)20-29(32(44)37(5)23-50-37)39-34(46)31(22-26-10-8-7-9-11-26)40-33(45)30(21-25(3)4)41-36(48)43-18-16-42(17-19-43)35(47)38-27-12-14-28(49-6)15-13-27/h7-15,24-25,29-31H,16-23H2,1-6H3,(H,38,47)(H,39,46)(H,40,45)(H,41,48)/t29-,30-,31-,37+/m0/s1

InChI Key

XDCSOEDNLXDNQZ-CQMLEQORSA-N

Canonical SMILES

COc1ccc(NC(=O)N2CCN(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

692.389748 g/mol

Computed by RDKit

logP

4.904

Computed by ALOGPS

logS

-5.783

Computed by ALOGPS

Heavy Atom Count

50

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

161.71 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.