3-[[1-[2-(isoquinolin-1-ylcarbonylamino)-3-methylsulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: 3-[[1-[2-(isoquinolin-1-ylcarbonylamino)-3-methylsulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoic acid Openeye Name: 3-[[1-[2-(isoquinoline-1-carbonylamino)-3-methylsulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid CAS Name: 3-[[[1-[2-[[1-isoquinolinyl(oxo)methyl]amino]-3-(methylthio)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-oxobutanoic acid IUPAC Name: 3-[[1-[2-(isoquinoline-1-carbonylamino)-3-methylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid Traditional Name: 3-[[1-[2-(isoquinoline-1-carbonylamino)-3-(methylthio)propanoyl]prolyl]amino]-4-keto-butyric acid Formula: C23H26N4O6S MolecularWeight: 486.54074

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Descriptors Computed from Structure

Canonical SMILES:

CSCC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C=O)NC(=O)C2=NC=CC3=CC=CC=C32

Isomeric SMILES

CSCC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C=O)NC(=O)C2=NC=CC3=CC=CC=C32

InChI

InChI=1S/C23H26N4O6S/c1-34-13-17(26-22(32)20-16-6-3-2-5-14(16)8-9-24-20)23(33)27-10-4-7-18(27)21(31)25-15(12-28)11-19(29)30/h2-3,5-6,8-9,12,15,17-18H,4,7,10-11,13H2,1H3,(H,25,31)(H,26,32)(H,29,30)