ethyl 2-[4-[4-[1-adamantylcarbamoyl(phenethyl)amino]phenyl]sulfanylphenyl]ethanoate

Systemtic Name: ethyl 2-[4-[4-[1-adamantylcarbamoyl(phenethyl)amino]phenyl]sulfanylphenyl]ethanoate Openeye Name: ethyl 2-[4-[4-[1-adamantylcarbamoyl(phenethyl)amino]phenyl]sulfanylphenyl]acetate CAS Name: 2-[4-[[4-[[(1-adamantylamino)-oxomethyl]-phenethylamino]phenyl]thio]phenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-[4-[1-adamantylcarbamoyl(phenethyl)amino]phenyl]sulfanylphenyl]acetate Traditional Name: 2-[4-[[4-[1-adamantylcarbamoyl(phenethyl)amino]phenyl]thio]phenyl]acetic acid ethyl ester Formula: C35H40N2O3S MolecularWeight: 568.7687

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=CC=C(C=C1)SC2=CC=C(C=C2)N(CCC3=CC=CC=C3)C(=O)NC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CCOC(=O)CC1=CC=C(C=C1)SC2=CC=C(C=C2)N(CCC3=CC=CC=C3)C(=O)NC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C35H40N2O3S/c1-2-40-33(38)21-26-8-12-31(13-9-26)41-32-14-10-30(11-15-32)37(17-16-25-6-4-3-5-7-25)34(39)36-35-22-27-18-28(23-35)20-29(19-27)24-35/h3-15,27-29H,2,16-24H2,1H3,(H,36,39)