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-(4-phenylphenyl)piperidine-1,4-dicarboxamide

CovInDB Inhibitor

CI005154

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-(4-phenylphenyl)piperidine-1,4-dicarboxamide

Molecular Formula

C₄₃H₅₅N₅O₆

Molecular Weight

737.4152345 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-(4-phenylphenyl)piperidine-1,4-dicarboxamide

InChI

InChI=1S/C43H55N5O6/c1-28(2)24-35(38(49)43(5)27-54-43)45-41(52)37(26-30-12-8-6-9-13-30)46-40(51)36(25-29(3)4)47-42(53)48-22-20-33(21-23-48)39(50)44-34-18-16-32(17-19-34)31-14-10-7-11-15-31/h6-19,28-29,33,35-37H,20-27H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)(H,47,53)/t35-,36-,37-,43+/m0/s1

InChI Key

KBOFVUWNWBXHLW-KVFMQIBXSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2ccc(-c3ccccc3)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

737.4152345 g/mol

Computed by RDKit

logP

6.587

Computed by ALOGPS

logS

-6.955

Computed by ALOGPS

Heavy Atom Count

54

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

16

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.