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

CovInDB Inhibitor

CI005147

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

Molecular Formula

C₃₅H₄₉N₇O₆

Molecular Weight

663.3744323 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-pyrimidin-2-yl-piperidine-1,4-dicarboxamide

InChI

InChI=1S/C35H49N7O6/c1-22(2)18-26(29(43)35(5)21-48-35)38-32(46)28(20-24-10-7-6-8-11-24)39-31(45)27(19-23(3)4)40-34(47)42-16-12-25(13-17-42)30(44)41-33-36-14-9-15-37-33/h6-11,14-15,22-23,25-28H,12-13,16-21H2,1-5H3,(H,38,46)(H,39,45)(H,40,47)(H,36,37,41,44)/t26-,27-,28-,35+/m0/s1

InChI Key

XGDVYILCRHYTGP-UGDHZGHBSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2ncccn2)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

663.3744323 g/mol

Computed by RDKit

logP

3.723

Computed by ALOGPS

logS

-4.78

Computed by ALOGPS

Heavy Atom Count

48

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

175.02 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.