2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid

C28H31N5O5 — CID 22626384

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid (PubChem CID 22626384) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid
• PubChem CID: 22626384
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NCC(C)(C)CCO)cc2C(=O)O)cc1
• InChI: InChI=1S/C28H31N5O5/c1-16-4-10-21(23(32-16)26(36)33-19-8-5-17(6-9-19)24(29)30)20-11-7-18(14-22(20)27(37)38)25(35)31-15-28(2,3)12-13-34/h4-11,14,34H,12-13,15H2,1-3H3,(H3,29,30)(H,31,35)(H,33,36)(H,37,38)
• InChIKey: RKJKUJSJEBIOHY-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 178.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	6
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-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid?

The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid (CID 22626384) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid.

What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid?

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

What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid?

The InChIKey is RKJKUJSJEBIOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-16-4-10-21(23(32-16)26(36)33-19-8-5-17(6-9-19)24(29)30)20-11-7-18(14-22(20)27(37)38)25(35)31-15-28(2,3)12-13-34/h4-11,14,34H,12-13,15H2,1-3H3,(H3,29,30)(H,31,35)(H,33,36)(H,37,38).

What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid?

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid has a molecular weight of 517.59 g/mol, XLogP of 3.43, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid is sourced from PubChem (CID 22626384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).