N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide

C31H49F5N4O4SSi — CID 171777718

About N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide

N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 171777718) has the molecular formula C31H49F5N4O4SSi and a molecular weight of 696.90 g/mol. Its IUPAC name is N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide
• PubChem CID: 171777718
• Molecular Formula: C31H49F5N4O4SSi
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.32
• IUPAC Name: N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide
• SMILES: C[C@@H](NC(=O)CC1CC(F)(F)C1)c1ccc2nc([C@H](COC(C)(C)C(F)(F)F)N[S@](=O)C(C)(C)C)n(COCC[Si](C)(C)C)c2c1
• InChI: InChI=1S/C31H49F5N4O4SSi/c1-20(37-26(41)14-21-16-30(32,33)17-21)22-10-11-23-25(15-22)40(19-43-12-13-46(7,8)9)27(38-23)24(39-45(42)28(2,3)4)18-44-29(5,6)31(34,35)36/h10-11,15,20-21,24,39H,12-14,16-19H2,1-9H3,(H,37,41)/t20-,24+,45-/m1/s1
• InChIKey: ICOSGNZYRSABEY-BSTLMHELSA-N
• XLogP: 7.41
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide?

The IUPAC name of N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide (CID 171777718) is N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide.

What is the SMILES notation for N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide?

The canonical SMILES for N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide is C[C@@H](NC(=O)CC1CC(F)(F)C1)c1ccc2nc([C@H](COC(C)(C)C(F)(F)F)N[S@](=O)C(C)(C)C)n(COCC[Si](C)(C)C)c2c1.

What is the InChIKey of N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide?

The InChIKey is ICOSGNZYRSABEY-BSTLMHELSA-N. The full InChI is InChI=1S/C31H49F5N4O4SSi/c1-20(37-26(41)14-21-16-30(32,33)17-21)22-10-11-23-25(15-22)40(19-43-12-13-46(7,8)9)27(38-23)24(39-45(42)28(2,3)4)18-44-29(5,6)31(34,35)36/h10-11,15,20-21,24,39H,12-14,16-19H2,1-9H3,(H,37,41)/t20-,24+,45-/m1/s1.

What are the key properties of N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide?

N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 696.90 g/mol, XLogP of 7.41, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 171777718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).