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

Systemtic Name: 3-[[1-[2-(isoquinolin-1-ylcarbonylamino)-4-methylsulfonyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoic acid Openeye Name: 3-[[1-[2-(isoquinoline-1-carbonylamino)-4-methylsulfonyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid CAS Name: 3-[[[1-[2-[[1-isoquinolinyl(oxo)methyl]amino]-4-methylsulfonyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-oxobutanoic acid IUPAC Name: 3-[[1-[2-(isoquinoline-1-carbonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid Traditional Name: 3-[[1-[2-(isoquinoline-1-carbonylamino)-4-mesyl-butanoyl]prolyl]amino]-4-keto-butyric acid Formula: C24H28N4O8S MolecularWeight: 532.56612

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CCC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C=O)NC(=O)C2=NC=CC3=CC=CC=C32

Isomeric SMILES

CS(=O)(=O)CCC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C=O)NC(=O)C2=NC=CC3=CC=CC=C32

InChI

InChI=1S/C24H28N4O8S/c1-37(35,36)12-9-18(27-23(33)21-17-6-3-2-5-15(17)8-10-25-21)24(34)28-11-4-7-19(28)22(32)26-16(14-29)13-20(30)31/h2-3,5-6,8,10,14,16,18-19H,4,7,9,11-13H2,1H3,(H,26,32)(H,27,33)(H,30,31)