2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid

C28H31N5O5 — CID 18685349

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid (PubChem CID 18685349) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid
• PubChem CID: 18685349
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)NC(C)C(C)(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C28H31N5O5/c1-15(28(2,3)4)31-25(34)17-8-11-19(21(14-17)27(36)37)20-12-13-22(38-5)33-23(20)26(35)32-18-9-6-16(7-10-18)24(29)30/h6-15H,1-5H3,(H3,29,30)(H,31,34)(H,32,35)(H,36,37)
• InChIKey: MXHNMQSTSPBCEM-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 167.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid?

The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid (CID 18685349) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid.

What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid?

The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)NC(C)C(C)(C)C)cc2C(=O)O)cc1.

What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid?

The InChIKey is MXHNMQSTSPBCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-15(28(2,3)4)31-25(34)17-8-11-19(21(14-17)27(36)37)20-12-13-22(38-5)33-23(20)26(35)32-18-9-6-16(7-10-18)24(29)30/h6-15H,1-5H3,(H3,29,30)(H,31,34)(H,32,35)(H,36,37).

What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid?

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid has a molecular weight of 517.59 g/mol, XLogP of 4.16, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 18685349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).