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

Systemtic Name: methyl 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-azanyl-3-sulfanyl-propyl)amino]propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanyl-propyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[2-[3-(acetamidomethylthio)-2-[(2-amino-3-mercaptopropyl)amino]-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[2-[3-(acetamidomethylthio)-2-[(2-amino-3-mercapto-propyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C25H39N5O5S3 MolecularWeight: 585.80266

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H39N5O5S3/c1-16(31)28-15-38-14-21(27-11-19(26)13-36)24(33)30-12-18-7-5-4-6-17(18)10-22(30)23(32)29-20(8-9-37-3)25(34)35-2/h4-7,19-22,27,36H,8-15,26H2,1-3H3,(H,28,31)(H,29,32)