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-thiazol-2-yl-piperidine-1,4-dicarboxamide

CovInDB Inhibitor

CI005152

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-thiazol-2-yl-piperidine-1,4-dicarboxamide

Molecular Formula

C₃₄H₄₈N₆O₆S

Molecular Weight

668.3356043 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-thiazol-2-yl-piperidine-1,4-dicarboxamide

InChI

InChI=1S/C34H48N6O6S/c1-21(2)17-25(28(41)34(5)20-46-34)36-31(44)27(19-23-9-7-6-8-10-23)37-30(43)26(18-22(3)4)38-33(45)40-14-11-24(12-15-40)29(42)39-32-35-13-16-47-32/h6-10,13,16,21-22,24-27H,11-12,14-15,17-20H2,1-5H3,(H,36,44)(H,37,43)(H,38,45)(H,35,39,42)/t25-,26-,27-,34+/m0/s1

InChI Key

CNESNQPFWCQFHS-CBUCOWSNSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2nccs2)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

668.3356043 g/mol

Computed by RDKit

logP

4.539

Computed by ALOGPS

logS

-5.566

Computed by ALOGPS

Heavy Atom Count

47

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

162.13 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.