3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile

C27H38N2O4 — CID 46844117

About 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile

3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile (PubChem CID 46844117) has the molecular formula C27H38N2O4 and a molecular weight of 479.76 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile.

Molecular Properties

• Compound Name: 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile
• PubChem CID: 46844117
• Molecular Formula: C27H38N2O4
• Molecular Weight: 479.76 g/mol
• Exact Mass: 479.44
• IUPAC Name: 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile
• SMILES: [2H]c1c([2H])c(C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(C#N)(c2c([2H])c([2H])c(OC)c(OC)c2[2H])C(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c(OC)c1OC
• InChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i1D3,2D3,3D3,8D2,9D,10D,11D,12D,13D2,14D2,15D2,16D2,17D,18D
• InChIKey: SGTNSNPWRIOYBX-PIILLHGISA-N
• XLogP: 5.09
• TPSA: 63.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.76
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile?

The IUPAC name of 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile (CID 46844117) is 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile.

What is the SMILES notation for 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile?

The canonical SMILES for 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile is [2H]c1c([2H])c(C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(C#N)(c2c([2H])c([2H])c(OC)c(OC)c2[2H])C(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c(OC)c1OC.

What is the InChIKey of 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile?

The InChIKey is SGTNSNPWRIOYBX-PIILLHGISA-N. The full InChI is InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i1D3,2D3,3D3,8D2,9D,10D,11D,12D,13D2,14D2,15D2,16D2,17D,18D.

What are the key properties of 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile?

3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile has a molecular weight of 479.76 g/mol, XLogP of 5.09, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5-hexadeuterio-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)pentanenitrile is sourced from PubChem (CID 46844117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).