ethyl 2-[3-[(2-ethanoylsulfanyl-3-methyl-pentanoyl)amino]-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoate

Systemtic Name: ethyl 2-[3-[(2-ethanoylsulfanyl-3-methyl-pentanoyl)amino]-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoate Openeye Name: ethyl 2-[3-[(2-acetylsulfanyl-3-methyl-pentanoyl)amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate CAS Name: 2-[3-[[2-(acetylthio)-3-methyl-1-oxopentyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[3-[(2-acetylsulfanyl-3-methylpentanoyl)amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate Traditional Name: 2-[3-[[2-(acetylthio)-3-methyl-pentanoyl]amino]-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid ethyl ester Formula: C21H28N2O5S2 MolecularWeight: 452.58742

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC1CSC2=CC=CC=C2N(C1=O)CC(=O)OCC)SC(=O)C

Isomeric SMILES

CCC(C)C(C(=O)NC1CSC2=CC=CC=C2N(C1=O)CC(=O)OCC)SC(=O)C

InChI

InChI=1S/C21H28N2O5S2/c1-5-13(3)19(30-14(4)24)20(26)22-15-12-29-17-10-8-7-9-16(17)23(21(15)27)11-18(25)28-6-2/h7-10,13,15,19H,5-6,11-12H2,1-4H3,(H,22,26)