3-[[2-(1-isoquinolin-4-ylpropan-2-yloxy)-4-(methylsulfanylcarbamoylamino)phenyl]sulfonylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: 3-[[2-(1-isoquinolin-4-ylpropan-2-yloxy)-4-(methylsulfanylcarbamoylamino)phenyl]sulfonylamino]-4-oxidanylidene-butanoic acid Openeye Name: 3-[[2-[2-(4-isoquinolyl)-1-methyl-ethoxy]-4-(methylsulfanylcarbamoylamino)phenyl]sulfonylamino]-4-oxo-butanoic acid CAS Name: 3-[[2-[1-(4-isoquinolinyl)propan-2-yloxy]-4-[[[(methylthio)amino]-oxomethyl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid IUPAC Name: 3-[[2-(1-isoquinolin-4-ylpropan-2-yloxy)-4-(methylsulfanylcarbamoylamino)phenyl]sulfonylamino]-4-oxobutanoic acid Traditional Name: 3-[[2-[2-(4-isoquinolyl)-1-methyl-ethoxy]-4-[(methylthio)carbamoylamino]phenyl]sulfonylamino]-4-keto-butyric acid Formula: C24H26N4O7S2 MolecularWeight: 546.61584

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CN=CC2=CC=CC=C21)OC3=C(C=CC(=C3)NC(=O)NSC)S(=O)(=O)NC(CC(=O)O)C=O

Isomeric SMILES

CC(CC1=CN=CC2=CC=CC=C21)OC3=C(C=CC(=C3)NC(=O)NSC)S(=O)(=O)NC(CC(=O)O)C=O

InChI

InChI=1S/C24H26N4O7S2/c1-15(9-17-13-25-12-16-5-3-4-6-20(16)17)35-21-10-18(26-24(32)27-36-2)7-8-22(21)37(33,34)28-19(14-29)11-23(30)31/h3-8,10,12-15,19,28H,9,11H2,1-2H3,(H,30,31)(H2,26,27,32)