S-[3-[2-acetamido-1-(2-azanyl-3-methyl-butanoyl)-3-methanoyl-3,4-dihydro-1H-isoquinolin-4-yl]propyl] ethanethioate

Systemtic Name: S-[3-[2-acetamido-1-(2-azanyl-3-methyl-butanoyl)-3-methanoyl-3,4-dihydro-1H-isoquinolin-4-yl]propyl] ethanethioate Openeye Name: S-[3-[2-acetamido-1-(2-amino-3-methyl-butanoyl)-3-formyl-3,4-dihydro-1H-isoquinolin-4-yl]propyl] ethanethioate CAS Name: ethanethioic acid S-[3-[2-acetamido-1-(2-amino-3-methyl-1-oxobutyl)-3-formyl-3,4-dihydro-1H-isoquinolin-4-yl]propyl] ester IUPAC Name: S-[3-[2-acetamido-1-(2-amino-3-methylbutanoyl)-3-formyl-3,4-dihydro-1H-isoquinolin-4-yl]propyl] ethanethioate Traditional Name: ethanethioic acid S-[3-[2-acetamido-1-(2-amino-3-methyl-butanoyl)-3-formyl-3,4-dihydro-1H-isoquinolin-4-yl]propyl] ester Formula: C22H31N3O4S MolecularWeight: 433.56424

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)C1C2=CC=CC=C2C(C(N1NC(=O)C)C=O)CCCSC(=O)C)N

Isomeric SMILES

CC(C)C(C(=O)C1C2=CC=CC=C2C(C(N1NC(=O)C)C=O)CCCSC(=O)C)N

InChI

InChI=1S/C22H31N3O4S/c1-13(2)20(23)22(29)21-18-9-6-5-8-16(18)17(10-7-11-30-15(4)28)19(12-26)25(21)24-14(3)27/h5-6,8-9,12-13,17,19-21H,7,10-11,23H2,1-4H3,(H,24,27)