2-[1-(2-azanyl-3-methyl-butanoyl)-2-propyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-isocyanato-N-methyl-4-methylsulfanyl-N-oxidanyl-3-(triphenylmethyl)sulfanyl-butanamide

Systemtic Name: 2-[1-(2-azanyl-3-methyl-butanoyl)-2-propyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-isocyanato-N-methyl-4-methylsulfanyl-N-oxidanyl-3-(triphenylmethyl)sulfanyl-butanamide Openeye Name: 2-[1-(2-amino-3-methyl-butanoyl)-2-propyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-hydroxy-2-isocyanato-N-methyl-4-methylsulfanyl-3-tritylsulfanyl-butanamide CAS Name: 2-[1-(2-amino-3-methyl-1-oxobutyl)-2-propyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-hydroxy-2-isocyanato-N-methyl-4-(methylthio)-3-[(triphenylmethyl)thio]butanamide IUPAC Name: 2-[1-(2-amino-3-methylbutanoyl)-2-propyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-hydroxy-2-isocyanato-N-methyl-4-methylsulfanyl-3-tritylsulfanylbutanamide Traditional Name: 2-[1-(2-amino-3-methyl-butanoyl)-2-propyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-hydroxy-2-isocyanato-N-methyl-4-(methylthio)-3-(tritylthio)butyramide Formula: C43H50N4O4S2 MolecularWeight: 751.0115

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(CC2=CC=CC=C2C1C(=O)C(C(C)C)N)C(C(CSC)SC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)(C(=O)N(C)O)N=C=O

Isomeric SMILES

CCCN1C(CC2=CC=CC=C2C1C(=O)C(C(C)C)N)C(C(CSC)SC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)(C(=O)N(C)O)N=C=O

InChI

InChI=1S/C43H50N4O4S2/c1-6-26-47-36(27-31-18-16-17-25-35(31)39(47)40(49)38(44)30(2)3)42(45-29-48,41(50)46(4)51)37(28-52-5)53-43(32-19-10-7-11-20-32,33-21-12-8-13-22-33)34-23-14-9-15-24-34/h7-25,30,36-39,51H,6,26-28,44H2,1-5H3