propan-2-yl (3S)-6-methyl-4-[(8-oxidanylidene-1,7-diazacyclotridec-9-yl)carbamoyl]-3-sulfanyl-heptanoate hydrochloride

Systemtic Name: propan-2-yl (3S)-6-methyl-4-[(8-oxidanylidene-1,7-diazacyclotridec-9-yl)carbamoyl]-3-sulfanyl-heptanoate hydrochloride Openeye Name: isopropyl (3S)-6-methyl-4-[(8-oxo-1,7-diazacyclotridec-9-yl)carbamoyl]-3-sulfanyl-heptanoate hydrochloride CAS Name: (3S)-3-mercapto-6-methyl-4-[oxo-[(8-oxo-1,7-diazacyclotridec-9-yl)amino]methyl]heptanoic acid propan-2-yl ester hydrochloride IUPAC Name: propan-2-yl (3S)-6-methyl-4-[(8-oxo-1,7-diazacyclotridec-9-yl)carbamoyl]-3-sulfanylheptanoate hydrochloride Traditional Name: (3S)-4-[(8-keto-1,7-diazacyclotridec-9-yl)carbamoyl]-3-mercapto-6-methyl-enanthic acid isopropyl ester hydrochloride Formula: C23H44ClN3O4S MolecularWeight: 494.13116

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(CC(=O)OC(C)C)S)C(=O)NC1CCCCNCCCCCNC1=O.Cl

Isomeric SMILES

CC(C)CC([C@H](CC(=O)OC(C)C)S)C(=O)NC1CCCCNCCCCCNC1=O.Cl

InChI

InChI=1S/C23H43N3O4S.ClH/c1-16(2)14-18(20(31)15-21(27)30-17(3)4)22(28)26-19-10-6-9-12-24-11-7-5-8-13-25-23(19)29;/h16-20,24,31H,5-15H2,1-4H3,(H,25,29)(H,26,28);1H/t18?,19?,20-;/m0./s1