N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide

C26H45F3N4O4SSi — CID 175863949

About N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide

N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide (PubChem CID 175863949) has the molecular formula C26H45F3N4O4SSi and a molecular weight of 594.82 g/mol. Its IUPAC name is N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 175863949
• Molecular Formula: C26H45F3N4O4SSi
• Molecular Weight: 594.82 g/mol
• Exact Mass: 594.29
• IUPAC Name: N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
• SMILES: COC[C@@H](N)c1ccc2c(c1)nc([C@@H](NS(=O)C(C)(C)C)[C@@H](C)O[C@@H](C)C(F)(F)F)n2COCC[Si](C)(C)C
• InChI: InChI=1S/C26H45F3N4O4SSi/c1-17(37-18(2)26(27,28)29)23(32-38(34)25(3,4)5)24-31-21-14-19(20(30)15-35-6)10-11-22(21)33(24)16-36-12-13-39(7,8)9/h10-11,14,17-18,20,23,32H,12-13,15-16,30H2,1-9H3/t17-,18+,20-,23+,38?/m1/s1
• InChIKey: LDKJSRLYKXRAFZ-DIODSJEQSA-N
• XLogP: 5.44
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide (CID 175863949) is N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide is COC[C@@H](N)c1ccc2c(c1)nc([C@@H](NS(=O)C(C)(C)C)[C@@H](C)O[C@@H](C)C(F)(F)F)n2COCC[Si](C)(C)C.

What is the InChIKey of N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide?

The InChIKey is LDKJSRLYKXRAFZ-DIODSJEQSA-N. The full InChI is InChI=1S/C26H45F3N4O4SSi/c1-17(37-18(2)26(27,28)29)23(32-38(34)25(3,4)5)24-31-21-14-19(20(30)15-35-6)10-11-22(21)33(24)16-36-12-13-39(7,8)9/h10-11,14,17-18,20,23,32H,12-13,15-16,30H2,1-9H3/t17-,18+,20-,23+,38?/m1/s1.

What are the key properties of N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide?

N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 594.82 g/mol, XLogP of 5.44, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 175863949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).