2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H30N4O2 — CID 164669821

About 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 164669821) has the molecular formula C33H30N4O2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 164669821
• Molecular Formula: C33H30N4O2
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.26
• IUPAC Name: 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: [2H]c1cccc(-c2ccc(Cn3c(CCC)nc4c(C)c([2H])c(-c5nc6ccccc6n5C)c([2H])c43)cc2)c1C(=O)O
• InChI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/i11D,18D,19D
• InChIKey: RMMXLENWKUUMAY-HYWRWIGGSA-N
• XLogP: 7.26
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 164669821) is 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is [2H]c1cccc(-c2ccc(Cn3c(CCC)nc4c(C)c([2H])c(-c5nc6ccccc6n5C)c([2H])c43)cc2)c1C(=O)O.

What is the InChIKey of 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is RMMXLENWKUUMAY-HYWRWIGGSA-N. The full InChI is InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/i11D,18D,19D.

What are the key properties of 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 517.65 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-deuterio-6-[4-[[5,7-dideuterio-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 164669821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).