2-[4-[3-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]ethanoic acid

Systemtic Name: 2-[4-[3-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]ethanoic acid Openeye Name: 2-[4-[3-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetic acid CAS Name: 2-[4-[[3-[[(1-adamantylamino)-oxomethyl]-heptylamino]phenyl]thio]phenyl]acetic acid IUPAC Name: 2-[4-[3-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetic acid Traditional Name: 2-[4-[[3-[1-adamantylcarbamoyl(heptyl)amino]phenyl]thio]phenyl]acetic acid Formula: C32H42N2O3S MolecularWeight: 534.75248

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN(C1=CC(=CC=C1)SC2=CC=C(C=C2)CC(=O)O)C(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCCCCCCN(C1=CC(=CC=C1)SC2=CC=C(C=C2)CC(=O)O)C(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C32H42N2O3S/c1-2-3-4-5-6-14-34(31(37)33-32-20-24-15-25(21-32)17-26(16-24)22-32)27-8-7-9-29(19-27)38-28-12-10-23(11-13-28)18-30(35)36/h7-13,19,24-26H,2-6,14-18,20-22H2,1H3,(H,33,37)(H,35,36)