2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-pyridin-3-yl]-5-[(3-methyl-1-oxidanyl-butan-2-yl)carbamoyl]benzoic acid

Systemtic Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-pyridin-3-yl]-5-[(3-methyl-1-oxidanyl-butan-2-yl)carbamoyl]benzoic acid Openeye Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridyl]-5-[[1-(hydroxymethyl)-2-methyl-propyl]carbamoyl]benzoic acid CAS Name: 2-[2-[(4-carbamimidoylanilino)-oxomethyl]-6-methyl-3-pyridinyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]-oxomethyl]benzoic acid IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methylpyridin-3-yl]-5-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]benzoic acid Traditional Name: 2-[2-[(4-amidinophenyl)carbamoyl]-6-methyl-3-pyridyl]-5-[(2-methyl-1-methylol-propyl)carbamoyl]benzoic acid Formula: C27H29N5O5 MolecularWeight: 503.54966

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C=C1)C2=C(C=C(C=C2)C(=O)NC(CO)C(C)C)C(=O)O)C(=O)NC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CC1=NC(=C(C=C1)C2=C(C=C(C=C2)C(=O)NC(CO)C(C)C)C(=O)O)C(=O)NC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C27H29N5O5/c1-14(2)22(13-33)32-25(34)17-7-11-19(21(12-17)27(36)37)20-10-4-15(3)30-23(20)26(35)31-18-8-5-16(6-9-18)24(28)29/h4-12,14,22,33H,13H2,1-3H3,(H3,28,29)(H,31,35)(H,32,34)(H,36,37)