2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-azanyl-3-sulfanyl-propyl)amino]-3-methyl-butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-azanyl-3-sulfanyl-propyl)amino]-3-methyl-butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanyl-propyl)amino]-3-methyl-butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[2-[3-(acetamidomethylthio)-2-[(2-amino-3-mercaptopropyl)amino]-3-methyl-1-oxobutyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[2-[3-(acetamidomethylthio)-2-[(2-amino-3-mercapto-propyl)amino]-3-methyl-butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(methylthio)butyric acid Formula: C26H41N5O5S3 MolecularWeight: 599.82924

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCSC(C)(C)C(C(=O)N1CC2=CC=CC=C2CC1C(=O)NC(CCSC)C(=O)O)NCC(CS)N

Isomeric SMILES

CC(=O)NCSC(C)(C)C(C(=O)N1CC2=CC=CC=C2CC1C(=O)NC(CCSC)C(=O)O)NCC(CS)N

InChI

InChI=1S/C26H41N5O5S3/c1-16(32)29-15-39-26(2,3)22(28-12-19(27)14-37)24(34)31-13-18-8-6-5-7-17(18)11-21(31)23(33)30-20(25(35)36)9-10-38-4/h5-8,19-22,28,37H,9-15,27H2,1-4H3,(H,29,32)(H,30,33)(H,35,36)