3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid

Systemtic Name: 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid Openeye Name: 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid CAS Name: 3-(1H-imidazol-5-yl)-2-[[1-oxo-3-[[[(4-sulfamoylphenyl)methylamino]-sulfanylidenemethyl]amino]propyl]amino]propanoic acid IUPAC Name: 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid Traditional Name: 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylbenzyl)thiocarbamoylamino]propanoylamino]propionic acid Formula: C17H22N6O5S2 MolecularWeight: 454.52378

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNC(=S)NCCC(=O)NC(CC2=CN=CN2)C(=O)O)S(=O)(=O)N

Isomeric SMILES

C1=CC(=CC=C1CNC(=S)NCCC(=O)NC(CC2=CN=CN2)C(=O)O)S(=O)(=O)N

InChI

InChI=1S/C17H22N6O5S2/c18-30(27,28)13-3-1-11(2-4-13)8-21-17(29)20-6-5-15(24)23-14(16(25)26)7-12-9-19-10-22-12/h1-4,9-10,14H,5-8H2,(H,19,22)(H,23,24)(H,25,26)(H2,18,27,28)(H2,20,21,29)