2-[4-(2-azanylethylsulfanyl)-2-[(1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-[4-(2-azanylethylsulfanyl)-2-[(1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-[4-(2-aminoethylsulfanyl)-2-[(1-carboxy-3-phenyl-propyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[4-(2-aminoethylthio)-2-[(1-hydroxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxobutyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-[4-(2-aminoethylsulfanyl)-2-[(1-hydroxy-1-oxo-4-phenylbutan-2-yl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[4-(2-aminoethylthio)-2-[(1-carboxy-3-phenyl-propyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C26H33N3O5S MolecularWeight: 499.62232

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=CC=CC=C21)C(=O)C(CCSCCN)NC(CCC3=CC=CC=C3)C(=O)O)C(=O)O

Isomeric SMILES

C1C(N(CC2=CC=CC=C21)C(=O)C(CCSCCN)NC(CCC3=CC=CC=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C26H33N3O5S/c27-13-15-35-14-12-21(28-22(25(31)32)11-10-18-6-2-1-3-7-18)24(30)29-17-20-9-5-4-8-19(20)16-23(29)26(33)34/h1-9,21-23,28H,10-17,27H2,(H,31,32)(H,33,34)