N4-(4-benzoylphenyl)-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]piperidine-1,4-dicarboxamide

CovInDB Inhibitor

CI005155

Name

N4-(4-benzoylphenyl)-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]piperidine-1,4-dicarboxamide

Molecular Formula

C₄₄H₅₅N₅O₇

Molecular Weight

765.4101491 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N4-(4-benzoylphenyl)-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]piperidine-1,4-dicarboxamide

InChI

InChI=1S/C44H55N5O7/c1-28(2)24-35(39(51)44(5)27-56-44)46-42(54)37(26-30-12-8-6-9-13-30)47-41(53)36(25-29(3)4)48-43(55)49-22-20-33(21-23-49)40(52)45-34-18-16-32(17-19-34)38(50)31-14-10-7-11-15-31/h6-19,28-29,33,35-37H,20-27H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,55)/t35-,36-,37-,44+/m0/s1

InChI Key

FMSMDSIMLBJCLS-PVDXDXSXSA-N

Canonical SMILES

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

765.4101491 g/mol

Computed by RDKit

logP

6.06

Computed by ALOGPS

logS

-5.456

Computed by ALOGPS

Heavy Atom Count

56

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

17

Computed by RDKit

Topological Polar Surface Area

166.31 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.