tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium

C38H52F5N5O5SSi — CID 175863965

About tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium (PubChem CID 175863965) has the molecular formula C38H52F5N5O5SSi and a molecular weight of 818.03 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium
• PubChem CID: 175863965
• Molecular Formula: C38H52F5N5O5SSi
• Molecular Weight: 818.03 g/mol
• Exact Mass: 817.36
• IUPAC Name: tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium
• SMILES: [2H]C([2H])(N[C@@H](c1ccc2c(c1)nc([C@H](COC(C)(C)C(F)(F)F)N[S+]([O-])C(C)(C)C)n2COCC[Si](C)(C)C)C1CC1)C(F)(F)C([2H])([2H])N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C38H52F5N5O5SSi/c1-35(2,3)54(51)46-29(20-53-36(4,5)38(41,42)43)32-45-28-19-25(15-16-30(28)48(32)23-52-17-18-55(6,7)8)31(24-13-14-24)44-21-37(39,40)22-47-33(49)26-11-9-10-12-27(26)34(47)50/h9-12,15-16,19,24,29,31,44,46H,13-14,17-18,20-23H2,1-8H3/t29-,31+,54?/m0/s1/i21D2,22D2
• InChIKey: VUBLEQFHXUSXMD-PJUZCLIYSA-N
• XLogP: 7.77
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.03
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium (CID 175863965) is tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium is [2H]C([2H])(N[C@@H](c1ccc2c(c1)nc([C@H](COC(C)(C)C(F)(F)F)N[S+]([O-])C(C)(C)C)n2COCC[Si](C)(C)C)C1CC1)C(F)(F)C([2H])([2H])N1C(=O)c2ccccc2C1=O.

What is the InChIKey of tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium?

The InChIKey is VUBLEQFHXUSXMD-PJUZCLIYSA-N. The full InChI is InChI=1S/C38H52F5N5O5SSi/c1-35(2,3)54(51)46-29(20-53-36(4,5)38(41,42)43)32-45-28-19-25(15-16-30(28)48(32)23-52-17-18-55(6,7)8)31(24-13-14-24)44-21-37(39,40)22-47-33(49)26-11-9-10-12-27(26)34(47)50/h9-12,15-16,19,24,29,31,44,46H,13-14,17-18,20-23H2,1-8H3/t29-,31+,54?/m0/s1/i21D2,22D2.

What are the key properties of tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium?

tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium has a molecular weight of 818.03 g/mol, XLogP of 7.77, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[[1,1,3,3-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium is sourced from PubChem (CID 175863965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).