methyl 4-[[2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylphenyl]carbonylamino]benzoate

Systemtic Name: methyl 4-[[2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylphenyl]carbonylamino]benzoate Openeye Name: methyl 4-[[2-[2-(1-adamantylamino)-2-oxo-ethyl]sulfanylbenzoyl]amino]benzoate CAS Name: 4-[[[2-[[2-(1-adamantylamino)-2-oxoethyl]thio]phenyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoate Traditional Name: 4-[[2-[[2-(1-adamantylamino)-2-keto-ethyl]thio]benzoyl]amino]benzoic acid methyl ester Formula: C27H30N2O4S MolecularWeight: 478.6031

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SCC(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SCC(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H30N2O4S/c1-33-26(32)20-6-8-21(9-7-20)28-25(31)22-4-2-3-5-23(22)34-16-24(30)29-27-13-17-10-18(14-27)12-19(11-17)15-27/h2-9,17-19H,10-16H2,1H3,(H,28,31)(H,29,30)