ethyl 2-[4-[3-[1-adamantylcarbamoyl(butyl)amino]phenyl]sulfanylphenyl]ethanoate

Systemtic Name: ethyl 2-[4-[3-[1-adamantylcarbamoyl(butyl)amino]phenyl]sulfanylphenyl]ethanoate Openeye Name: ethyl 2-[4-[3-[1-adamantylcarbamoyl(butyl)amino]phenyl]sulfanylphenyl]acetate CAS Name: 2-[4-[[3-[[(1-adamantylamino)-oxomethyl]-butylamino]phenyl]thio]phenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-[3-[1-adamantylcarbamoyl(butyl)amino]phenyl]sulfanylphenyl]acetate Traditional Name: 2-[4-[[3-[1-adamantylcarbamoyl(butyl)amino]phenyl]thio]phenyl]acetic acid ethyl ester Formula: C31H40N2O3S MolecularWeight: 520.7259

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H40N2O3S/c1-3-5-13-33(30(35)32-31-19-23-14-24(20-31)16-25(15-23)21-31)26-7-6-8-28(18-26)37-27-11-9-22(10-12-27)17-29(34)36-4-2/h6-12,18,23-25H,3-5,13-17,19-21H2,1-2H3,(H,32,35)