5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid

C₃₄H₂₆Br₂N₆O₈ — CID 156516738

About 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid

5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid (PubChem CID 156516738) has the molecular formula C₃₄H₂₆Br₂N₆O₈ and a molecular weight of 806.42 g/mol. Its IUPAC name is 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid
• PubChem CID: 156516738
• Molecular Formula: C₃₄H₂₆Br₂N₆O₈
• Molecular Weight: 806.42 g/mol
• Exact Mass: 804.02
• IUPAC Name: 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid
• SMILES: COc1c(C(N)=O)ccc2c1nc(-c1ccc(Br)cc1C(=O)O)n2CCn1c(-c2ccc(Br)cc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21
• InChI: InChI=1S/C34H26Br2N6O8/c1-49-27-19(29(37)43)7-9-23-25(27)39-31(17-5-3-15(35)13-21(17)33(45)46)41(23)11-12-42-24-10-8-20(30(38)44)28(50-2)26(24)40-32(42)18-6-4-16(36)14-22(18)34(47)48/h3-10,13-14H,11-12H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48)
• InChIKey: NDZCDLNFAYZEAX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 214.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.42
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid?

The IUPAC name of 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid (CID 156516738) is 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid.

What is the SMILES notation for 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid?

The canonical SMILES for 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid is COc1c(C(N)=O)ccc2c1nc(-c1ccc(Br)cc1C(=O)O)n2CCn1c(-c2ccc(Br)cc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21.

What is the InChIKey of 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid?

The InChIKey is NDZCDLNFAYZEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Br2N6O8/c1-49-27-19(29(37)43)7-9-23-25(27)39-31(17-5-3-15(35)13-21(17)33(45)46)41(23)11-12-42-24-10-8-20(30(38)44)28(50-2)26(24)40-32(42)18-6-4-16(36)14-22(18)34(47)48/h3-10,13-14H,11-12H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48).

What are the key properties of 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid?

5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid has a molecular weight of 806.42 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 156516738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156516738 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.