2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid

C24H18Cl2N4O5 — CID 135559119

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135559119) has the molecular formula C24H18Cl2N4O5 and a molecular weight of 513.34 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid
• PubChem CID: 135559119
• Molecular Formula: C24H18Cl2N4O5
• Molecular Weight: 513.34 g/mol
• Exact Mass: 512.07
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)ccc4Cl)c3O)[nH]c2c1
• InChI: InChI=1S/C24H18Cl2N4O5/c25-12-2-3-17(26)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-29-18-4-1-10(22(27)28)7-19(18)30-23/h1-8,13,33H,9H2,(H3,27,28)(H,29,30)(H,31,32)(H,34,35)
• InChIKey: RKORVZDLVVVXIO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 173.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid (CID 135559119) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid.

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

The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)ccc4Cl)c3O)[nH]c2c1.

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

The InChIKey is RKORVZDLVVVXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O5/c25-12-2-3-17(26)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-29-18-4-1-10(22(27)28)7-19(18)30-23/h1-8,13,33H,9H2,(H3,27,28)(H,29,30)(H,31,32)(H,34,35).

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 513.34 g/mol, XLogP of 4.84, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2,5-dichlorophenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135559119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).