compound 5j [PMID: 9216829]   

GtoPdb Ligand ID: 3099

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 20
Topological polar surface area 133.68
Molecular weight 706.33
XLogP 6.59
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCN(C(=O)C1C(C(=O)O)C(C1C(=O)N(Cc1ccc(cc1)Oc1ccccc1)CCCC)C(=O)O)Cc1ccc(cc1)Oc1ccccc1
Isomeric SMILES CCCCN(C(=O)[C@@H]1[C@H](C(=O)O)[C@H]([C@H]1C(=O)N(Cc1ccc(cc1)Oc1ccccc1)CCCC)C(=O)O)Cc1ccc(cc1)Oc1ccccc1
InChI InChI=1S/C42H46N2O8/c1-3-5-25-43(27-29-17-21-33(22-18-29)51-31-13-9-7-10-14-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(26-6-4-2)28-30-19-23-34(24-20-30)52-32-15-11-8-12-16-32/h7-24,35-38H,3-6,25-28H2,1-2H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1
InChI Key GNPHAOQLHRZODS-ZQWQDMLBSA-N
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Molecular structure representations generated using Open Babel