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-morpholinoethyl)piperidine-1,4-dicarboxamide

CovInDB Inhibitor

CI005144

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-morpholinoethyl)piperidine-1,4-dicarboxamide

Molecular Formula

C₃₇H₅₈N₆O₇

Molecular Weight

698.4366982 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-morpholinoethyl)piperidine-1,4-dicarboxamide

InChI

InChI=1S/C37H58N6O7/c1-25(2)21-29(32(44)37(5)24-50-37)39-35(47)31(23-27-9-7-6-8-10-27)40-34(46)30(22-26(3)4)41-36(48)43-14-11-28(12-15-43)33(45)38-13-16-42-17-19-49-20-18-42/h6-10,25-26,28-31H,11-24H2,1-5H3,(H,38,45)(H,39,47)(H,40,46)(H,41,48)/t29-,30-,31-,37+/m0/s1

InChI Key

WYMAPZQNEAAUNU-CQMLEQORSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(C(=O)NCCN2CCOCC2)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

698.4366982 g/mol

Computed by RDKit

logP

3.403

Computed by ALOGPS

logS

-3.923

Computed by ALOGPS

Heavy Atom Count

50

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

17

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.