(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole

C28H34N4 — CID 163604919

About (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole

(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole (PubChem CID 163604919) has the molecular formula C28H34N4 and a molecular weight of 434.66 g/mol. Its IUPAC name is (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole.

Molecular Properties

• Compound Name: (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole
• PubChem CID: 163604919
• Molecular Formula: C28H34N4
• Molecular Weight: 434.66 g/mol
• Exact Mass: 434.33
• IUPAC Name: (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole
• SMILES: [2H]C([2H])([2H])CN1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C([2H])([2H])C([2H])([2H])[2H])[C@@H]3C)c2C)[C@@H]1C
• InChI: InChI=1S/C28H34N4/c1-7-29-21(5)31(25-15-11-9-13-23(25)29)27-17-19(3)18-28(20(27)4)32-22(6)30(8-2)24-14-10-12-16-26(24)32/h9-18,21-22H,7-8H2,1-6H3/t21-,22+/i1D3,2D3,7D2/m0/s1
• InChIKey: YYMFGXVUTDMEGS-DGXFUQNHSA-N
• XLogP: 6.95
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.66
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole?

The IUPAC name of (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole (CID 163604919) is (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole.

What is the SMILES notation for (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole?

The canonical SMILES for (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole is [2H]C([2H])([2H])CN1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C([2H])([2H])C([2H])([2H])[2H])[C@@H]3C)c2C)[C@@H]1C.

What is the InChIKey of (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole?

The InChIKey is YYMFGXVUTDMEGS-DGXFUQNHSA-N. The full InChI is InChI=1S/C28H34N4/c1-7-29-21(5)31(25-15-11-9-13-23(25)29)27-17-19(3)18-28(20(27)4)32-22(6)30(8-2)24-14-10-12-16-26(24)32/h9-18,21-22H,7-8H2,1-6H3/t21-,22+/i1D3,2D3,7D2/m0/s1.

What are the key properties of (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole?

(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole has a molecular weight of 434.66 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole is sourced from PubChem (CID 163604919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).