N-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-4-[(4-chlorophenyl)carbamoylamino]piperidine-1-carboxamide

CovInDB Inhibitor

CI005165

Name

N-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-4-[(4-chlorophenyl)carbamoylamino]piperidine-1-carboxamide

Molecular Formula

C₃₇H₅₁ClN₆O₆

Molecular Weight

710.355861 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-4-[(4-chlorophenyl)carbamoylamino]piperidine-1-carboxamide

InChI

InChI=1S/C37H51ClN6O6/c1-23(2)19-29(32(45)37(5)22-50-37)41-34(47)31(21-25-9-7-6-8-10-25)42-33(46)30(20-24(3)4)43-36(49)44-17-15-28(16-18-44)40-35(48)39-27-13-11-26(38)12-14-27/h6-14,23-24,28-31H,15-22H2,1-5H3,(H,41,47)(H,42,46)(H,43,49)(H2,39,40,48)/t29-,30-,31-,37+/m0/s1

InChI Key

LVHLMASEYRCPAP-CQMLEQORSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(NC(=O)Nc2ccc(Cl)cc2)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

710.355861 g/mol

Computed by RDKit

logP

5.789

Computed by ALOGPS

logS

-6.266

Computed by ALOGPS

Heavy Atom Count

50

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

5

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

161.27 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.