2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-azanyl-3-sulfanyl-propyl)amino]propanoyl]-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]propanoyl]-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]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanyl-butanoic acid 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 IUPAC Name: 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid 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 Formula: C24H37N5O5S3 MolecularWeight: 571.77608

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H37N5O5S3/c1-15(30)27-14-37-13-20(26-10-18(25)12-35)23(32)29-11-17-6-4-3-5-16(17)9-21(29)22(31)28-19(24(33)34)7-8-36-2/h3-6,18-21,26,35H,7-14,25H2,1-2H3,(H,27,30)(H,28,31)(H,33,34)