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-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide

CovInDB Inhibitor

CI005164

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-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide

Molecular Formula

C₃₈H₅₄N₆O₇

Molecular Weight

706.4053981 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-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide

InChI

InChI=1S/C38H54N6O7/c1-24(2)20-30(33(45)38(5)23-51-38)41-35(47)32(22-26-10-8-7-9-11-26)42-34(46)31(21-25(3)4)43-37(49)44-18-16-28(17-19-44)40-36(48)39-27-12-14-29(50-6)15-13-27/h7-15,24-25,28,30-32H,16-23H2,1-6H3,(H,41,47)(H,42,46)(H,43,49)(H2,39,40,48)/t30-,31-,32-,38+/m0/s1

InChI Key

UKROSCGCJYOMQQ-FMMOARAPSA-N

Canonical SMILES

COc1ccc(NC(=O)NC2CCN(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

706.4053981 g/mol

Computed by RDKit

logP

5.192

Computed by ALOGPS

logS

-6.103

Computed by ALOGPS

Heavy Atom Count

51

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

5

Computed by RDKit

Rotatable Bond Count

16

Computed by RDKit

Topological Polar Surface Area

170.5 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.