compound 37 [PMID: 16250654]   

GtoPdb Ligand ID: 2239

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 78.51
Molecular weight 497.25
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(CC1C(=O)NC(C(=O)N1C(c1ccc(cc1F)F)C(=O)NC(C)C)C1Cc2c(C1)cccc2)C
Isomeric SMILES CC(C[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](c1ccc(cc1F)F)C(=O)NC(C)C)C1Cc2c(C1)cccc2)C
InChI InChI=1S/C28H33F2N3O3/c1-15(2)11-23-26(34)32-24(19-12-17-7-5-6-8-18(17)13-19)28(36)33(23)25(27(35)31-16(3)4)21-10-9-20(29)14-22(21)30/h5-10,14-16,19,23-25H,11-13H2,1-4H3,(H,31,35)(H,32,34)/t23-,24-,25-/m1/s1
InChI Key QGSYCKKZFPLTMQ-UBFVSLLYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
Database Links
ChEMBL Ligand CHEMBL196478
GtoPdb PubChem SID 135650179
PubChem CID 6918854
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