[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate

Systemtic Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl] 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid [2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl] ester Formula: C26H35N3O4S MolecularWeight: 485.6388

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)CCNC(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)CCNC(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C26H35N3O4S/c1-17-7-9-29(21-4-2-3-5-22(21)34-17)23(30)16-33-24(31)6-8-27-25(32)28-26-13-18-10-19(14-26)12-20(11-18)15-26/h2-5,17-20H,6-16H2,1H3,(H2,27,28,32)