[[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium

C28H45F3N4O2SSi — CID 175873604

About [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium

[[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175873604) has the molecular formula C28H45F3N4O2SSi and a molecular weight of 586.84 g/mol. Its IUPAC name is [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 175873604
• Molecular Formula: C28H45F3N4O2SSi
• Molecular Weight: 586.84 g/mol
• Exact Mass: 586.30
• IUPAC Name: [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N[C@H](c1nc2ccc([C@H](N)C3CC3)cc2n1COCC[Si](C)(C)C)C1CC(CC(F)(F)F)C1
• InChI: InChI=1S/C28H45F3N4O2SSi/c1-27(2,3)38(36)34-25(21-13-18(14-21)16-28(29,30)31)26-33-22-10-9-20(24(32)19-7-8-19)15-23(22)35(26)17-37-11-12-39(4,5)6/h9-10,15,18-19,21,24-25,34H,7-8,11-14,16-17,32H2,1-6H3/t18?,21?,24-,25+,38?/m1/s1
• InChIKey: IAESDQRBIFXXIM-VRQMUUEHSA-N
• XLogP: 6.83
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.84
LogP ≤ 5	6.83
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium (CID 175873604) is [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H](c1nc2ccc([C@H](N)C3CC3)cc2n1COCC[Si](C)(C)C)C1CC(CC(F)(F)F)C1.

What is the InChIKey of [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium?

The InChIKey is IAESDQRBIFXXIM-VRQMUUEHSA-N. The full InChI is InChI=1S/C28H45F3N4O2SSi/c1-27(2,3)38(36)34-25(21-13-18(14-21)16-28(29,30)31)26-33-22-10-9-20(24(32)19-7-8-19)15-23(22)35(26)17-37-11-12-39(4,5)6/h9-10,15,18-19,21,24-25,34H,7-8,11-14,16-17,32H2,1-6H3/t18?,21?,24-,25+,38?/m1/s1.

What are the key properties of [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium?

[[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 586.84 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[(S)-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[3-(2,2,2-trifluoroethyl)cyclobutyl]methyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175873604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).