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

Systemtic Name: 2-[[2-[(4-carbamimidoylphenyl)amino]-2-oxidanylidene-ethyl]-phenethyl-amino]-5-[(3,3-dimethyl-1-oxidanyl-butan-2-yl)carbamoyl]benzoic acid Openeye Name: 2-[[2-(4-carbamimidoylanilino)-2-oxo-ethyl]-phenethyl-amino]-5-[[1-(hydroxymethyl)-2,2-dimethyl-propyl]carbamoyl]benzoic acid CAS Name: 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-phenethylamino]-5-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-phenethylamino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid Traditional Name: 2-[[2-(4-amidinoanilino)-2-keto-ethyl]-phenethyl-amino]-5-[(2,2-dimethyl-1-methylol-propyl)carbamoyl]benzoic acid Formula: C31H37N5O5 MolecularWeight: 559.65598

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(CO)NC(=O)C1=CC(=C(C=C1)N(CCC2=CC=CC=C2)CC(=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)N(CCC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)C(=N)N)C(=O)O

InChI

InChI=1S/C31H37N5O5/c1-31(2,3)26(19-37)35-29(39)22-11-14-25(24(17-22)30(40)41)36(16-15-20-7-5-4-6-8-20)18-27(38)34-23-12-9-21(10-13-23)28(32)33/h4-14,17,26,37H,15-16,18-19H2,1-3H3,(H3,32,33)(H,34,38)(H,35,39)(H,40,41)