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

CovInDB Inhibitor

CI005149

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-(3-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-(3-pyridyl)piperidine-1,4-dicarboxamide

InChI

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

InChI Key

ZFHRVGHVLJZHCW-VUXROXARSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)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

4.513

Computed by ALOGPS

logS

-4.951

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.