ONO-AE5-599   Click here for help

GtoPdb Ligand ID: 5823

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 58.56
Molecular weight 485.29
XLogP 8.5
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(CC(c1cc(C)cc(c1)C)NC(=C)c1cc(ccc1CCC(=O)O)COc1ccccc1C)C
Isomeric SMILES CC(C[C@H](c1cc(C)cc(c1)C)NC(=C)c1cc(ccc1CCC(=O)O)COc1ccccc1C)C
InChI InChI=1S/C32H39NO3/c1-21(2)15-30(28-17-22(3)16-23(4)18-28)33-25(6)29-19-26(11-12-27(29)13-14-32(34)35)20-36-31-10-8-7-9-24(31)5/h7-12,16-19,21,30,33H,6,13-15,20H2,1-5H3,(H,34,35)/t30-/m1/s1
InChI Key MIHNFQDPLQJFEZ-SSEXGKCCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[2-[1-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid
Database Links Click here for help
GtoPdb PubChem SID 178102448
PubChem CID 73755159
Search Google for chemical match using the InChIKey MIHNFQDPLQJFEZ-SSEXGKCCSA-N
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UniChem Compound Search for chemical match using the InChIKey MIHNFQDPLQJFEZ-SSEXGKCCSA-N
UniChem Connectivity Search for chemical match using the InChIKey MIHNFQDPLQJFEZ-SSEXGKCCSA-N