2-azanyl-5-[2-azanylpropanoyl(methylsulfanyl)amino]-3-(1H-indol-3-yl)-6-methyl-4-oxidanylidene-heptanoic acid

Systemtic Name: 2-azanyl-5-[2-azanylpropanoyl(methylsulfanyl)amino]-3-(1H-indol-3-yl)-6-methyl-4-oxidanylidene-heptanoic acid Openeye Name: 2-amino-5-[2-aminopropanoyl(methylsulfanyl)amino]-3-(1H-indol-3-yl)-6-methyl-4-oxo-heptanoic acid CAS Name: 2-amino-5-[(2-amino-1-oxopropyl)-(methylthio)amino]-3-(1H-indol-3-yl)-6-methyl-4-oxoheptanoic acid IUPAC Name: 2-amino-5-[2-aminopropanoyl(methylsulfanyl)amino]-3-(1H-indol-3-yl)-6-methyl-4-oxoheptanoic acid Traditional Name: 5-[alanyl-(methylthio)amino]-2-amino-3-(1H-indol-3-yl)-4-keto-6-methyl-enanthic acid Formula: C20H28N4O4S MolecularWeight: 420.52572

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)C(C1=CNC2=CC=CC=C21)C(C(=O)O)N)N(C(=O)C(C)N)SC

Isomeric SMILES

CC(C)C(C(=O)C(C1=CNC2=CC=CC=C21)C(C(=O)O)N)N(C(=O)C(C)N)SC

InChI

InChI=1S/C20H28N4O4S/c1-10(2)17(24(29-4)19(26)11(3)21)18(25)15(16(22)20(27)28)13-9-23-14-8-6-5-7-12(13)14/h5-11,15-17,23H,21-22H2,1-4H3,(H,27,28)