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-methyl-piperidine-1,4-dicarboxamide

CovInDB Inhibitor

CI005146

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-methyl-piperidine-1,4-dicarboxamide

Molecular Formula

C₃₂H₄₉N₅O₆

Molecular Weight

599.3682843 g/mol

Structure

  Warhead   Similar Compounds

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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-methyl-piperidine-1,4-dicarboxamide

InChI

InChI=1S/C32H49N5O6/c1-20(2)16-24(27(38)32(5)19-43-32)34-30(41)26(18-22-10-8-7-9-11-22)35-29(40)25(17-21(3)4)36-31(42)37-14-12-23(13-15-37)28(39)33-6/h7-11,20-21,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)/t24-,25-,26-,32+/m0/s1

InChI Key

SRSPSMAIYJBQJL-PXSDZQOHSA-N

Canonical SMILES

CNC(=O)C1CCN(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

599.3682843 g/mol

Computed by RDKit

logP

3.474

Computed by ALOGPS

logS

-4.102

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

3

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

149.24 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.