[2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-[[(1-adamantylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: 2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-(1-adamantylcarbamoylamino)-2-keto-ethyl] ester Formula: C27H31N3O6S2 MolecularWeight: 557.68154

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)NC(=O)COC(=O)C4CC5=CC=CC=C5CN4S(=O)(=O)C6=CC=CS6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NC(=O)COC(=O)C4CC5=CC=CC=C5CN4S(=O)(=O)C6=CC=CS6

InChI

InChI=1S/C27H31N3O6S2/c31-23(28-26(33)29-27-12-17-8-18(13-27)10-19(9-17)14-27)16-36-25(32)22-11-20-4-1-2-5-21(20)15-30(22)38(34,35)24-6-3-7-37-24/h1-7,17-19,22H,8-16H2,(H2,28,29,31,33)