A192621   Click here for help

GtoPdb Ligand ID: 1009

Synonyms: A 192621 | A-192621
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 97.33
Molecular weight 558.27
XLogP 5.12
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCOc1ccc(cc1)C1N(CC(=O)Nc2c(CC)cccc2CC)CC(C1C(=O)O)c1ccc2c(c1)OCO2
Isomeric SMILES CCCOc1ccc(cc1)[C@@H]1N(CC(=O)Nc2c(CC)cccc2CC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2
InChI InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1
InChI Key LQEHCKYYIXQEBM-FUKIBTTHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,6-diethylphenyl)amino]-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
Synonyms Click here for help
A 192621 | A-192621
Database Links Click here for help
BindingDB Ligand 50080601
CAS Registry No. 195529-54-5 (source: Scifinder)
ChEMBL Ligand CHEMBL332794
GtoPdb PubChem SID 135649870
PubChem CID 5310991
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