[3H]BWA868C   

GtoPdb Ligand ID: 1899

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 110.18
Molecular weight 459.27
XLogP 4.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCCCCCC1N(NCC(C2CCCCC2)O)C(=O)N(C1=O)Cc1ccccc1
Isomeric SMILES OC(=O)CCCCCCC1N(NCC(C2CCCCC2)O)C(=O)N(C1=O)Cc1ccccc1
InChI InChI=1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)
InChI Key YZJVWSKJHGEIBL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-[3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)imidazolidin-4-yl]heptanoic acid
Database Links
GtoPdb PubChem SID 135651140
PubChem CID 122021
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