HAMI3379   

GtoPdb Ligand ID: 6197

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 131.39
Molecular weight 595.31
XLogP 6.12
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOC1CCCCC1)C(=O)O
Isomeric SMILES OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOC1CCCCC1)C(=O)O
InChI InChI=1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)
InChI Key HRJWSEPIRZRGCL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic acid
Database Links
CAS Registry No. 712313-35-4 (source: Scifinder)
GtoPdb PubChem SID 178102818
PubChem CID 10438479
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