compound (R)-4d [PMID: 16766089]   Click here for help

GtoPdb Ligand ID: 5489

Compound class: Synthetic organic
Comment: The systematic name of this compound as used in the reference [1] is (R)-(1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}pyrrolidin-2-yl)acetic acid.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 77.46
Molecular weight 505.25
XLogP 4.95
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)OCCN1CCCC1CC(=O)O
Isomeric SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)OCCN1CCC[C@@H]1CC(=O)O
InChI InChI=1S/C30H35NO6/c1-34-26-12-6-22(7-13-26)30(23-8-14-27(35-2)15-9-23,24-10-16-28(36-3)17-11-24)37-20-19-31-18-4-5-25(31)21-29(32)33/h6-17,25H,4-5,18-21H2,1-3H3,(H,32,33)/t25-/m1/s1
InChI Key LVXQSLPHTYSBIW-RUZDIDTESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(2R)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}pyrrolidin-2-yl]acetic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1164498
GtoPdb PubChem SID 178102136
PubChem CID 9827510
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