N4-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-N1-(4-methoxyphenyl)piperidine-1,4-dicarboxamide

CovInDB Inhibitor

CI005168

Name

N4-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-N1-(4-methoxyphenyl)piperidine-1,4-dicarboxamide

Molecular Formula

C₃₈H₅₃N₅O₇

Molecular Weight

691.394499 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N4-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-N1-(4-methoxyphenyl)piperidine-1,4-dicarboxamide

InChI

InChI=1S/C38H53N5O7/c1-24(2)20-30(33(44)38(5)23-50-38)40-36(47)32(22-26-10-8-7-9-11-26)42-35(46)31(21-25(3)4)41-34(45)27-16-18-43(19-17-27)37(48)39-28-12-14-29(49-6)15-13-28/h7-15,24-25,27,30-32H,16-23H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t30-,31-,32-,38+/m0/s1

InChI Key

IINMCAOYFDMCLD-FMMOARAPSA-N

Canonical SMILES

COc1ccc(NC(=O)N2CCC(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

691.394499 g/mol

Computed by RDKit

logP

5.231

Computed by ALOGPS

logS

-5.995

Computed by ALOGPS

Heavy Atom Count

50

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

16

Computed by RDKit

Topological Polar Surface Area

158.47 Ų

Computed by RDKit

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