4-[[3-(1-azanylisoquinolin-6-yl)-1-oxidanylidene-1-piperidin-1-yl-propan-2-yl]amino]-4-oxidanylidene-3-[(phenylmethyl)sulfonylamino]butanoic acid

Systemtic Name: 4-[[3-(1-azanylisoquinolin-6-yl)-1-oxidanylidene-1-piperidin-1-yl-propan-2-yl]amino]-4-oxidanylidene-3-[(phenylmethyl)sulfonylamino]butanoic acid Openeye Name: 4-[[1-[(1-amino-6-isoquinolyl)methyl]-2-oxo-2-(1-piperidyl)ethyl]amino]-3-(benzylsulfonylamino)-4-oxo-butanoic acid CAS Name: 4-[[3-(1-amino-6-isoquinolinyl)-1-oxo-1-(1-piperidinyl)propan-2-yl]amino]-4-oxo-3-[(phenylmethyl)sulfonylamino]butanoic acid IUPAC Name: 4-[[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-(benzylsulfonylamino)-4-oxobutanoic acid Traditional Name: 4-[[1-[(1-amino-6-isoquinolyl)methyl]-2-keto-2-piperidino-ethyl]amino]-3-(benzylsulfonylamino)-4-keto-butyric acid Formula: C28H33N5O6S MolecularWeight: 567.65652

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C(=O)C(CC2=CC3=C(C=C2)C(=NC=C3)N)NC(=O)C(CC(=O)O)NS(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

C1CCN(CC1)C(=O)C(CC2=CC3=C(C=C2)C(=NC=C3)N)NC(=O)C(CC(=O)O)NS(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C28H33N5O6S/c29-26-22-10-9-20(15-21(22)11-12-30-26)16-24(28(37)33-13-5-2-6-14-33)31-27(36)23(17-25(34)35)32-40(38,39)18-19-7-3-1-4-8-19/h1,3-4,7-12,15,23-24,32H,2,5-6,13-14,16-18H2,(H2,29,30)(H,31,36)(H,34,35)