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

Inhibitor information

CovInDB Inhibitor
CI005173
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-pyrazin-2-yl-piperidine-1,4-dicarboxamide
Molecular Formula
C35H49N7O6
Molecular Weight
663.3744323 g/mol
Structure
2D structure
  Warhead   Similar Compounds
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-pyrazin-2-yl-piperidine-1,4-dicarboxamide
InChI
InChI=1S/C35H49N7O6/c1-22(2)17-26(30(43)35(5)21-48-35)38-33(46)28(19-24-9-7-6-8-10-24)40-32(45)27(18-23(3)4)39-31(44)25-11-15-42(16-12-25)34(47)41-29-20-36-13-14-37-29/h6-10,13-14,20,22-23,25-28H,11-12,15-19,21H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)(H,37,41,47)/t26-,27-,28-,35+/m0/s1
InChI Key
OCMMDGKOQISZKP-UGDHZGHBSA-N
Canonical SMILES
CC(C)C[C@H](NC(=O)C1CCN(C(=O)Nc2cnccn2)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.


Calculated Properties

Molecular Weight

663.3744323 g/mol

Computed by RDKit

logP

4.008

Computed by ALOGPS

logS

-4.167

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 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

No similar compounds in the virtual screening library found for this inhibitor.



Similar Natural compounds

No similar natural compounds found for this inhibitor.