2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid

C116H113N13O17 — CID 157094575

About 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid

2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 157094575) has the molecular formula C116H113N13O17 and a molecular weight of 1961.25 g/mol. Its IUPAC name is 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
• PubChem CID: 157094575
• Molecular Formula: C116H113N13O17
• Molecular Weight: 1961.25 g/mol
• Exact Mass: 1959.84
• IUPAC Name: 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
• SMILES: [H]/N=C(\C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1.[H]/N=C(\C)c1ccc(CC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1.[H]/N=C(\C)c1ccc(CC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1.[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)nc1
• InChI: InChI=1S/C30H29N3O5.C29H27N3O4.C29H29N3O4.C28H28N4O4/c1-3-20-13-25(27(35)12-18-6-8-21(9-7-18)17(2)31)24(14-22(20)16-34)23-10-11-26(33-28(23)30(37)38)29(36)32-15-19-4-5-19;1-3-18-8-11-22(24(14-18)26(33)15-19-6-9-21(10-7-19)17(2)30)23-12-13-25(32-27(23)29(35)36)28(34)31-16-20-4-5-20;1-5-19-8-11-22(24(14-19)26(33)15-20-6-9-21(10-7-20)18(4)30)23-12-13-25(32-27(23)29(35)36)28(34)31-16-17(2)3;1-4-17-5-9-21(23(11-17)25(33)13-20-8-6-19(15-31-20)26(29)30)22-10-7-18(12-24(22)28(35)36)27(34)32-14-16(2)3/h3,6-11,13-14,19,31,34H,1,4-5,12,15-16H2,2H3,(H,32,36)(H,37,38);3,6-14,20,30H,1,4-5,15-16H2,2H3,(H,31,34)(H,35,36);5-14,17,30H,1,15-16H2,2-4H3,(H,31,34)(H,35,36);4-12,15-16H,1,13-14H2,2-3H3,(H3,29,30)(H,32,34)(H,35,36)/b31-17+;30-17+;30-18+
• InChIKey: AFBDDZXOWTVPGV-OVBATDAWSA-N
• XLogP: 19.05
• TPSA: 527.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1961.25
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?

The IUPAC name of 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (CID 157094575) is 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?

The canonical SMILES for 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is [H]/N=C(\C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1.[H]/N=C(\C)c1ccc(CC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1.[H]/N=C(\C)c1ccc(CC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1.[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)nc1.

What is the InChIKey of 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?

The InChIKey is AFBDDZXOWTVPGV-OVBATDAWSA-N. The full InChI is InChI=1S/C30H29N3O5.C29H27N3O4.C29H29N3O4.C28H28N4O4/c1-3-20-13-25(27(35)12-18-6-8-21(9-7-18)17(2)31)24(14-22(20)16-34)23-10-11-26(33-28(23)30(37)38)29(36)32-15-19-4-5-19;1-3-18-8-11-22(24(14-18)26(33)15-19-6-9-21(10-7-19)17(2)30)23-12-13-25(32-27(23)29(35)36)28(34)31-16-20-4-5-20;1-5-19-8-11-22(24(14-19)26(33)15-20-6-9-21(10-7-20)18(4)30)23-12-13-25(32-27(23)29(35)36)28(34)31-16-17(2)3;1-4-17-5-9-21(23(11-17)25(33)13-20-8-6-19(15-31-20)26(29)30)22-10-7-18(12-24(22)28(35)36)27(34)32-14-16(2)3/h3,6-11,13-14,19,31,34H,1,4-5,12,15-16H2,2H3,(H,32,36)(H,37,38);3,6-14,20,30H,1,4-5,15-16H2,2H3,(H,31,34)(H,35,36);5-14,17,30H,1,15-16H2,2-4H3,(H,31,34)(H,35,36);4-12,15-16H,1,13-14H2,2-3H3,(H3,29,30)(H,32,34)(H,35,36)/b31-17+;30-17+;30-18+;.

What are the key properties of 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?

2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 1961.25 g/mol, XLogP of 19.05, 41 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(5-carbamimidoyl-2-pyridinyl)acetyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid;6-(cyclopropylmethylcarbamoyl)-3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]pyridine-2-carboxylic acid;3-[2-[2-(4-ethanimidoylphenyl)acetyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 157094575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).