[2-(5-methylthiophen-2-yl)-2-oxidanylidene-ethyl] (2S)-2-(1-adamantylcarbonylamino)-3-methyl-butanoate

Systemtic Name: [2-(5-methylthiophen-2-yl)-2-oxidanylidene-ethyl] (2S)-2-(1-adamantylcarbonylamino)-3-methyl-butanoate Openeye Name: [2-(5-methyl-2-thienyl)-2-oxo-ethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methyl-butanoate CAS Name: (2S)-2-[[1-adamantyl(oxo)methyl]amino]-3-methylbutanoic acid [2-(5-methyl-2-thiophenyl)-2-oxoethyl] ester IUPAC Name: [2-(5-methylthiophen-2-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate Traditional Name: (2S)-2-(adamantane-1-carbonylamino)-3-methyl-butyric acid [2-keto-2-(5-methyl-2-thienyl)ethyl] ester Formula: C23H31NO4S MolecularWeight: 417.56154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C(=O)COC(=O)C(C(C)C)NC(=O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC1=CC=C(S1)C(=O)COC(=O)[C@H](C(C)C)NC(=O)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C23H31NO4S/c1-13(2)20(21(26)28-12-18(25)19-5-4-14(3)29-19)24-22(27)23-9-15-6-16(10-23)8-17(7-15)11-23/h4-5,13,15-17,20H,6-12H2,1-3H3,(H,24,27)/t15?,16?,17?,20-,23?/m0/s1