(2R)-2-acetamido-3-[(2-azanyl-3-cyano-7a-methyl-5-oxidanylidene-1-phenyl-6,7-dihydroindol-7-yl)sulfanyl]propanoic acid

Systemtic Name: (2R)-2-acetamido-3-[(2-azanyl-3-cyano-7a-methyl-5-oxidanylidene-1-phenyl-6,7-dihydroindol-7-yl)sulfanyl]propanoic acid Openeye Name: (2R)-2-acetamido-3-[(2-amino-3-cyano-7a-methyl-5-oxo-1-phenyl-6,7-dihydroindol-7-yl)sulfanyl]propanoic acid CAS Name: (2R)-2-acetamido-3-[(2-amino-3-cyano-7a-methyl-5-oxo-1-phenyl-6,7-dihydroindol-7-yl)thio]propanoic acid IUPAC Name: (2R)-2-acetamido-3-[(2-amino-3-cyano-7a-methyl-5-oxo-1-phenyl-6,7-dihydroindol-7-yl)sulfanyl]propanoic acid Traditional Name: (2R)-2-acetamido-3-[(2-amino-3-cyano-5-keto-7a-methyl-1-phenyl-6,7-dihydroindol-7-yl)thio]propionic acid Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1CC(=O)C=C2C1(N(C(=C2C#N)N)C3=CC=CC=C3)C)C(=O)O

Isomeric SMILES

CC(=O)N[C@@H](CSC1CC(=O)C=C2C1(N(C(=C2C#N)N)C3=CC=CC=C3)C)C(=O)O

InChI

InChI=1S/C21H22N4O4S/c1-12(26)24-17(20(28)29)11-30-18-9-14(27)8-16-15(10-22)19(23)25(21(16,18)2)13-6-4-3-5-7-13/h3-8,17-18H,9,11,23H2,1-2H3,(H,24,26)(H,28,29)/t17-,18?,21?/m0/s1