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

Systemtic Name: 2-[4-[3-[1-adamantylcarbamoyl(phenethyl)amino]phenyl]sulfanylphenyl]ethanoic acid Openeye Name: 2-[4-[3-[1-adamantylcarbamoyl(phenethyl)amino]phenyl]sulfanylphenyl]acetic acid CAS Name: 2-[4-[[3-[[(1-adamantylamino)-oxomethyl]-phenethylamino]phenyl]thio]phenyl]acetic acid IUPAC Name: 2-[4-[3-[1-adamantylcarbamoyl(phenethyl)amino]phenyl]sulfanylphenyl]acetic acid Traditional Name: 2-[4-[[3-[1-adamantylcarbamoyl(phenethyl)amino]phenyl]thio]phenyl]acetic acid Formula: C33H36N2O3S MolecularWeight: 540.71554

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)N(CCC4=CC=CC=C4)C5=CC(=CC=C5)SC6=CC=C(C=C6)CC(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)N(CCC4=CC=CC=C4)C5=CC(=CC=C5)SC6=CC=C(C=C6)CC(=O)O

InChI

InChI=1S/C33H36N2O3S/c36-31(37)18-24-9-11-29(12-10-24)39-30-8-4-7-28(19-30)35(14-13-23-5-2-1-3-6-23)32(38)34-33-20-25-15-26(21-33)17-27(16-25)22-33/h1-12,19,25-27H,13-18,20-22H2,(H,34,38)(H,36,37)