[2-azanyl-1-(2-azanyl-3-methyl-butanoyl)-4-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-3-yl] 2-isocyanato-2-methyl-4-methylsulfanyl-butanoate

Systemtic Name: [2-azanyl-1-(2-azanyl-3-methyl-butanoyl)-4-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-3-yl] 2-isocyanato-2-methyl-4-methylsulfanyl-butanoate Openeye Name: [2-amino-1-(2-amino-3-methyl-butanoyl)-4-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-3-yl] 2-isocyanato-2-methyl-4-methylsulfanyl-butanoate CAS Name: 2-isocyanato-2-methyl-4-(methylthio)butanoic acid [2-amino-1-(2-amino-3-methyl-1-oxobutyl)-4-(3-mercaptopropyl)-3,4-dihydro-1H-isoquinolin-3-yl] ester IUPAC Name: [2-amino-1-(2-amino-3-methylbutanoyl)-4-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-3-yl] 2-isocyanato-2-methyl-4-methylsulfanylbutanoate Traditional Name: 2-isocyanato-2-methyl-4-(methylthio)butyric acid [2-amino-1-(2-amino-3-methyl-butanoyl)-4-(3-mercaptopropyl)-3,4-dihydro-1H-isoquinolin-3-yl] ester Formula: C24H36N4O4S2 MolecularWeight: 508.69704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)C1C2=CC=CC=C2C(C(N1N)OC(=O)C(C)(CCSC)N=C=O)CCCS)N

Isomeric SMILES

CC(C)C(C(=O)C1C2=CC=CC=C2C(C(N1N)OC(=O)C(C)(CCSC)N=C=O)CCCS)N

InChI

InChI=1S/C24H36N4O4S2/c1-15(2)19(25)21(30)20-17-9-6-5-8-16(17)18(10-7-12-33)22(28(20)26)32-23(31)24(3,27-14-29)11-13-34-4/h5-6,8-9,15,18-20,22,33H,7,10-13,25-26H2,1-4H3