[125I]PD142308   

GtoPdb Ligand ID: 3472

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 13
Topological polar surface area 146.54
Molecular weight 698.2
XLogP 5.7
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC(NC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccc(c(c1)I)N
Isomeric SMILES OC(=O)C[C@@H](NC(=O)[C@@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccc(c(c1)[125I])N
InChI InChI=1S/C33H39IN4O5/c1-33(16-23-17-36-28-5-3-2-4-25(23)28,38-32(42)43-30-21-9-19-8-20(11-21)12-22(30)10-19)31(41)37-24(15-29(39)40)13-18-6-7-27(35)26(34)14-18/h2-7,14,17,19-22,24,30,36H,8-13,15-16,35H2,1H3,(H,37,41)(H,38,42)(H,39,40)/t19?,20?,21?,22?,24-,30?,33+/m0/s1/i34-2
InChI Key YMNQSYWYYQDKJU-PDZULBFKSA-N
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Molecular structure representations generated using Open Babel