1-[2-[(1,5-dimethylindol-2-yl)carbonylamino]-4-methylsulfanyl-butanoyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[2-[(1,5-dimethylindol-2-yl)carbonylamino]-4-methylsulfanyl-butanoyl]piperidine-4-carboxylic acid Openeye Name: 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanyl-butanoyl]piperidine-4-carboxylic acid CAS Name: 1-[2-[[(1,5-dimethyl-2-indolyl)-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid Traditional Name: 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-(methylthio)butanoyl]isonipecotic acid Formula: C22H29N3O4S MolecularWeight: 431.54836

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N(C(=C2)C(=O)NC(CCSC)C(=O)N3CCC(CC3)C(=O)O)C

Isomeric SMILES

CC1=CC2=C(C=C1)N(C(=C2)C(=O)NC(CCSC)C(=O)N3CCC(CC3)C(=O)O)C

InChI

InChI=1S/C22H29N3O4S/c1-14-4-5-18-16(12-14)13-19(24(18)2)20(26)23-17(8-11-30-3)21(27)25-9-6-15(7-10-25)22(28)29/h4-5,12-13,15,17H,6-11H2,1-3H3,(H,23,26)(H,28,29)