2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C31H34N4O4 — CID 44592560

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 44592560) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
• PubChem CID: 44592560
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2cc(CC=C(C)C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C31H34N4O4/c1-18(2)5-6-20-7-13-24(26(15-20)30(37)35-23-11-8-21(9-12-23)28(32)33)25-14-10-22(16-27(25)31(38)39)29(36)34-17-19(3)4/h5,7-16,19H,6,17H2,1-4H3,(H3,32,33)(H,34,36)(H,35,37)(H,38,39)
• InChIKey: WBPLJGAAZCZXSP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 145.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 44592560) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(CC=C(C)C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.

What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The InChIKey is WBPLJGAAZCZXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-18(2)5-6-20-7-13-24(26(15-20)30(37)35-23-11-8-21(9-12-23)28(32)33)25-14-10-22(16-27(25)31(38)39)29(36)34-17-19(3)4/h5,7-16,19H,6,17H2,1-4H3,(H3,32,33)(H,34,36)(H,35,37)(H,38,39).

What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 526.64 g/mol, XLogP of 5.48, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 44592560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).