2-[[2-[(4-carbamimidoylphenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]amino]-5-[(3,3-dimethyl-1-oxidanyl-butan-2-yl)carbamoyl]benzoic acid

Systemtic Name: 2-[[2-[(4-carbamimidoylphenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]amino]-5-[(3,3-dimethyl-1-oxidanyl-butan-2-yl)carbamoyl]benzoic acid Openeye Name: 2-[[2-(4-carbamimidoylanilino)-2-oxo-1-phenyl-ethyl]amino]-5-[[1-(hydroxymethyl)-2,2-dimethyl-propyl]carbamoyl]benzoic acid CAS Name: 2-[[2-(4-carbamimidoylanilino)-2-oxo-1-phenylethyl]amino]-5-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-(4-carbamimidoylanilino)-2-oxo-1-phenylethyl]amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid Traditional Name: 2-[[2-(4-amidinoanilino)-2-keto-1-phenyl-ethyl]amino]-5-[(2,2-dimethyl-1-methylol-propyl)carbamoyl]benzoic acid Formula: C29H33N5O5 MolecularWeight: 531.60282

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H33N5O5/c1-29(2,3)23(16-35)34-26(36)19-11-14-22(21(15-19)28(38)39)33-24(17-7-5-4-6-8-17)27(37)32-20-12-9-18(10-13-20)25(30)31/h4-15,23-24,33,35H,16H2,1-3H3,(H3,30,31)(H,32,37)(H,34,36)(H,38,39)