[3H]GW2331   

GtoPdb Ligand ID: 2706

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 16
Topological polar surface area 78.87
Molecular weight 490.26
XLogP 6.6
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCN(C(=O)Nc1ccc(cc1F)F)CCc1ccc(cc1)OC(C(=O)O)(CC)C
Isomeric SMILES CCCCCCCN(C(=O)Nc1c([3H])cc(cc1F)F)CCc1ccc(cc1)OC(C(=O)O)(CC)C
InChI InChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/i15T
InChI Key VGSJXSLGVQINOL-BBSCNJGJSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid
Database Links
GtoPdb PubChem SID 135651158
PubChem CID 10624977
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