2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid

C32H30N4O6 — CID 22626252

About 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid

2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid (PubChem CID 22626252) has the molecular formula C32H30N4O6 and a molecular weight of 566.61 g/mol. Its IUPAC name is 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid
• PubChem CID: 22626252
• Molecular Formula: C32H30N4O6
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2cc3ccccc3cc2-c2ccc(C(=O)NC(C(=O)OC)C(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C32H30N4O6/c1-17(2)27(32(41)42-3)36-29(37)21-10-13-23(26(16-21)31(39)40)24-14-19-6-4-5-7-20(19)15-25(24)30(38)35-22-11-8-18(9-12-22)28(33)34/h4-17,27H,1-3H3,(H3,33,34)(H,35,38)(H,36,37)(H,39,40)
• InChIKey: JPONCYJEVHVURH-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 171.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	4.67
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-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid?

The IUPAC name of 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid (CID 22626252) is 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid.

What is the SMILES notation for 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid?

The canonical SMILES for 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc3ccccc3cc2-c2ccc(C(=O)NC(C(=O)OC)C(C)C)cc2C(=O)O)cc1.

What is the InChIKey of 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid?

The InChIKey is JPONCYJEVHVURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O6/c1-17(2)27(32(41)42-3)36-29(37)21-10-13-23(26(16-21)31(39)40)24-14-19-6-4-5-7-20(19)15-25(24)30(38)35-22-11-8-18(9-12-22)28(33)34/h4-17,27H,1-3H3,(H3,33,34)(H,35,38)(H,36,37)(H,39,40).

What are the key properties of 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid?

2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid has a molecular weight of 566.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 22626252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).