3-[4-[1-(4-carbamimidoylphenyl)-3-(methylamino)-5-oxidanylidene-2H-pyrrol-4-yl]phenyl]propanoic acid

Systemtic Name: 3-[4-[1-(4-carbamimidoylphenyl)-3-(methylamino)-5-oxidanylidene-2H-pyrrol-4-yl]phenyl]propanoic acid Openeye Name: 3-[4-[1-(4-carbamimidoylphenyl)-3-(methylamino)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid CAS Name: 3-[4-[1-(4-carbamimidoylphenyl)-3-(methylamino)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid IUPAC Name: 3-[4-[1-(4-carbamimidoylphenyl)-3-(methylamino)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid Traditional Name: 3-[4-[1-(4-amidinophenyl)-2-keto-4-(methylamino)-3-pyrrolin-3-yl]phenyl]propionic acid Formula: C21H22N4O3 MolecularWeight: 378.42438

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C(=O)N(C1)C2=CC=C(C=C2)C(=N)N)C3=CC=C(C=C3)CCC(=O)O

Isomeric SMILES

CNC1=C(C(=O)N(C1)C2=CC=C(C=C2)C(=N)N)C3=CC=C(C=C3)CCC(=O)O

InChI

InChI=1S/C21H22N4O3/c1-24-17-12-25(16-9-7-15(8-10-16)20(22)23)21(28)19(17)14-5-2-13(3-6-14)4-11-18(26)27/h2-3,5-10,24H,4,11-12H2,1H3,(H3,22,23)(H,26,27)