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

Systemtic Name: 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)carbamothioylamino]propanoylamino]propanoic acid Openeye Name: 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)carbamothioylamino]propanoylamino]propanoic acid CAS Name: 3-(1H-imidazol-5-yl)-2-[[1-oxo-3-[[(4-sulfamoylanilino)-sulfanylidenemethyl]amino]propyl]amino]propanoic acid IUPAC Name: 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)carbamothioylamino]propanoylamino]propanoic acid Traditional Name: 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)thiocarbamoylamino]propanoylamino]propionic acid Formula: C16H20N6O5S2 MolecularWeight: 440.4972

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NC(=S)NCCC(=O)NC(CC2=CN=CN2)C(=O)O)S(=O)(=O)N

Isomeric SMILES

C1=CC(=CC=C1NC(=S)NCCC(=O)NC(CC2=CN=CN2)C(=O)O)S(=O)(=O)N

InChI

InChI=1S/C16H20N6O5S2/c17-29(26,27)12-3-1-10(2-4-12)21-16(28)19-6-5-14(23)22-13(15(24)25)7-11-8-18-9-20-11/h1-4,8-9,13H,5-7H2,(H,18,20)(H,22,23)(H,24,25)(H2,17,26,27)(H2,19,21,28)