2-[(4-carbamimidoylphenyl)carbamoyl]-3-[[3-methyl-1-(methylamino)butan-2-yl]carbamoyl]-6-phenyl-benzoic acid

Systemtic Name: 2-[(4-carbamimidoylphenyl)carbamoyl]-3-[[3-methyl-1-(methylamino)butan-2-yl]carbamoyl]-6-phenyl-benzoic acid Openeye Name: 2-[(4-carbamimidoylphenyl)carbamoyl]-3-[[2-methyl-1-(methylaminomethyl)propyl]carbamoyl]-6-phenyl-benzoic acid CAS Name: 2-[(4-carbamimidoylanilino)-oxomethyl]-3-[[[3-methyl-1-(methylamino)butan-2-yl]amino]-oxomethyl]-6-phenylbenzoic acid IUPAC Name: 2-[(4-carbamimidoylphenyl)carbamoyl]-3-[[3-methyl-1-(methylamino)butan-2-yl]carbamoyl]-6-phenylbenzoic acid Traditional Name: 2-[(4-amidinophenyl)carbamoyl]-3-[[2-methyl-1-(methylaminomethyl)propyl]carbamoyl]-6-phenyl-benzoic acid Formula: C28H31N5O4 MolecularWeight: 501.57684

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CNC)NC(=O)C1=C(C(=C(C=C1)C2=CC=CC=C2)C(=O)O)C(=O)NC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CC(C)C(CNC)NC(=O)C1=C(C(=C(C=C1)C2=CC=CC=C2)C(=O)O)C(=O)NC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C28H31N5O4/c1-16(2)22(15-31-3)33-26(34)21-14-13-20(17-7-5-4-6-8-17)24(28(36)37)23(21)27(35)32-19-11-9-18(10-12-19)25(29)30/h4-14,16,22,31H,15H2,1-3H3,(H3,29,30)(H,32,35)(H,33,34)(H,36,37)