3-ethanoylsulfanyl-6-methyl-4-[(2-oxidanylidene-1-azacyclotridec-3-yl)carbamoyl]heptanoic acid

Systemtic Name: 3-ethanoylsulfanyl-6-methyl-4-[(2-oxidanylidene-1-azacyclotridec-3-yl)carbamoyl]heptanoic acid Openeye Name: 3-acetylsulfanyl-6-methyl-4-[(2-oxo-azacyclotridec-3-yl)carbamoyl]heptanoic acid CAS Name: 3-(acetylthio)-6-methyl-4-[oxo-[(2-oxo-azacyclotridec-3-yl)amino]methyl]heptanoic acid IUPAC Name: 3-acetylsulfanyl-6-methyl-4-[(2-oxo-azacyclotridec-3-yl)carbamoyl]heptanoic acid Traditional Name: 3-(acetylthio)-4-[(2-keto-azacyclotridec-3-yl)carbamoyl]-6-methyl-enanthic acid Formula: C23H40N2O5S MolecularWeight: 456.6391

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(CC(=O)O)SC(=O)C)C(=O)NC1CCCCCCCCCCNC1=O

Isomeric SMILES

CC(C)CC(C(CC(=O)O)SC(=O)C)C(=O)NC1CCCCCCCCCCNC1=O

InChI

InChI=1S/C23H40N2O5S/c1-16(2)14-18(20(15-21(27)28)31-17(3)26)22(29)25-19-12-10-8-6-4-5-7-9-11-13-24-23(19)30/h16,18-20H,4-15H2,1-3H3,(H,24,30)(H,25,29)(H,27,28)