2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid

C25H21FN4O6 — CID 135452882

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid (PubChem CID 135452882) has the molecular formula C25H21FN4O6 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid
• PubChem CID: 135452882
• Molecular Formula: C25H21FN4O6
• Molecular Weight: 492.46 g/mol
• Exact Mass: 492.14
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C25H21FN4O6/c1-25(24(35)36,10-20(32)33)12-7-15(14-9-13(26)3-5-19(14)31)21(34)16(8-12)23-29-17-4-2-11(22(27)28)6-18(17)30-23/h2-9,31,34H,10H2,1H3,(H3,27,28)(H,29,30)(H,32,33)(H,35,36)
• InChIKey: MQKCVCRFUKAIAV-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 193.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	7
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-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid (CID 135452882) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid.

What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid?

The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1.

What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid?

The InChIKey is MQKCVCRFUKAIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O6/c1-25(24(35)36,10-20(32)33)12-7-15(14-9-13(26)3-5-19(14)31)21(34)16(8-12)23-29-17-4-2-11(22(27)28)6-18(17)30-23/h2-9,31,34H,10H2,1H3,(H3,27,28)(H,29,30)(H,32,33)(H,35,36).

What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid?

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid has a molecular weight of 492.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid is sourced from PubChem (CID 135452882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).