2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide

C112H120N8O8 — CID 160563473

About 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide

2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide (PubChem CID 160563473) has the molecular formula C112H120N8O8 and a molecular weight of 1740.45 g/mol. Its IUPAC name is 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 160563473
• Molecular Formula: C112H120N8O8
• Molecular Weight: 1740.45 g/mol
• Exact Mass: 1739.14
• IUPAC Name: 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide
• SMILES: [2H]C([2H])(CN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)c1ccc2c(c1)C([2H])([2H])CO2.[2H]C([2H])(c1ccc2c(c1)CCO2)C([2H])([2H])N1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1.[2H]c1c([2H])c([2H])c(C(C(N)=O)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])[C@@H]2CCN(C([2H])([2H])C([2H])([2H])c3ccc4c(c3)CCO4)C2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C(C(N)=O)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])[C@@H]2CCN(CC([2H])([2H])c3ccc4c(c3)CCO4)C2)c([2H])c1[2H]
• InChI: InChI=1S/4C28H30N2O2/c4*29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h4*1-12,19,25H,13-18,20H2,(H2,29,31)/t4*25-/m1111/s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,13D2,16D2;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,13D2;13D2,16D2;13D2,15D2
• InChIKey: QZPRLGCHNWWOCE-XKCXWCSTSA-N
• XLogP: 15.83
• TPSA: 222.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.45
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide (CID 160563473) is 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide is [2H]C([2H])(CN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)c1ccc2c(c1)C([2H])([2H])CO2.[2H]C([2H])(c1ccc2c(c1)CCO2)C([2H])([2H])N1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1.[2H]c1c([2H])c([2H])c(C(C(N)=O)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])[C@@H]2CCN(C([2H])([2H])C([2H])([2H])c3ccc4c(c3)CCO4)C2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C(C(N)=O)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])[C@@H]2CCN(CC([2H])([2H])c3ccc4c(c3)CCO4)C2)c([2H])c1[2H].

What is the InChIKey of 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide?

The InChIKey is QZPRLGCHNWWOCE-XKCXWCSTSA-N. The full InChI is InChI=1S/4C28H30N2O2/c4*29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h4*1-12,19,25H,13-18,20H2,(H2,29,31)/t4*25-/m1111/s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,13D2,16D2;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,13D2;13D2,16D2;13D2,15D2.

What are the key properties of 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide?

2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide has a molecular weight of 1740.45 g/mol, XLogP of 15.83, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 160563473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).