compound 2 [PMID: 18295483]   

GtoPdb Ligand ID: 3156

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 69.64
Molecular weight 390.19
XLogP 5.3
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC1=C(C(=O)Nc2ccc(cc2)C2CCCCC2)C(=O)N(C1)Cc1ccccc1
Isomeric SMILES OC1=C(C(=O)Nc2ccc(cc2)C2CCCCC2)C(=O)N(C1)Cc1ccccc1
InChI InChI=1S/C24H26N2O3/c27-21-16-26(15-17-7-3-1-4-8-17)24(29)22(21)23(28)25-20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,27H,2,5-6,9-10,15-16H2,(H,25,28)
InChI Key JKRIQNNJCFTRAF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-benzyl-N-(4-cyclohexylphenyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carboxamide
Database Links
ChEMBL Ligand CHEMBL269960
GtoPdb PubChem SID 135649659
PubChem CID 54733935
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