2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(3,3-dimethyl-1-oxidanyl-butan-2-yl)carbamoyl]benzoic acid

Systemtic Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(3,3-dimethyl-1-oxidanyl-butan-2-yl)carbamoyl]benzoic acid Openeye Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[[1-(hydroxymethyl)-2,2-dimethyl-propyl]carbamoyl]benzoic acid CAS Name: 2-[2-[(4-carbamimidoylanilino)-oxomethyl]-1-azepanyl]-5-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-oxomethyl]benzoic acid IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid Traditional Name: 2-[2-[(4-amidinophenyl)carbamoyl]azepan-1-yl]-5-[(2,2-dimethyl-1-methylol-propyl)carbamoyl]benzoic acid Formula: C28H37N5O5 MolecularWeight: 523.62388

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(CO)NC(=O)C1=CC(=C(C=C1)N2CCCCCC2C(=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)N2CCCCCC2C(=O)NC3=CC=C(C=C3)C(=N)N)C(=O)O

InChI

InChI=1S/C28H37N5O5/c1-28(2,3)23(16-34)32-25(35)18-10-13-21(20(15-18)27(37)38)33-14-6-4-5-7-22(33)26(36)31-19-11-8-17(9-12-19)24(29)30/h8-13,15,22-23,34H,4-7,14,16H2,1-3H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)