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-(4-pyridyl)piperidine-1,4-dicarboxamide

CovInDB Inhibitor

CI005148

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-(4-pyridyl)piperidine-1,4-dicarboxamide

Molecular Formula

C₃₆H₅₀N₆O₆

Molecular Weight

662.3791833 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-(4-pyridyl)piperidine-1,4-dicarboxamide

InChI

InChI=1S/C36H50N6O6/c1-23(2)19-28(31(43)36(5)22-48-36)39-34(46)30(21-25-9-7-6-8-10-25)40-33(45)29(20-24(3)4)41-35(47)42-17-13-26(14-18-42)32(44)38-27-11-15-37-16-12-27/h6-12,15-16,23-24,26,28-30H,13-14,17-22H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)(H,37,38,44)/t28-,29-,30-,36+/m0/s1

InChI Key

KXNNVRZOLWDURQ-VUXROXARSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2ccncc2)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

662.3791833 g/mol

Computed by RDKit

logP

4.356

Computed by ALOGPS

logS

-4.766

Computed by ALOGPS

Heavy Atom Count

48

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

162.13 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.