2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C31H30N4O5S — CID 22336172

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336172) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
• PubChem CID: 22336172
• Molecular Formula: C31H30N4O5S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.19
• IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccsc3CO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C31H30N4O5S/c1-17(2)15-34-29(37)20-6-10-24(26(14-20)31(39)40)23-9-5-19(22-11-12-41-27(22)16-36)13-25(23)30(38)35-21-7-3-18(4-8-21)28(32)33/h3-14,17,36H,15-16H2,1-2H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40)
• InChIKey: REKBLSLNDZXMEV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 165.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.19
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]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336172) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

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

The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccsc3CO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.

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

The InChIKey is REKBLSLNDZXMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-17(2)15-34-29(37)20-6-10-24(26(14-20)31(39)40)23-9-5-19(22-11-12-41-27(22)16-36)13-25(23)30(38)35-21-7-3-18(4-8-21)28(32)33/h3-14,17,36H,15-16H2,1-2H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40).

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 570.67 g/mol, XLogP of 5.19, 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]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).