tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium

C32H49F6N5O4SSi — CID 175863873

About tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]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-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium (PubChem CID 175863873) has the molecular formula C32H49F6N5O4SSi and a molecular weight of 741.92 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]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-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium
• PubChem CID: 175863873
• Molecular Formula: C32H49F6N5O4SSi
• Molecular Weight: 741.92 g/mol
• Exact Mass: 741.32
• IUPAC Name: tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N[C@@H](COC(C)(C)C(F)(F)F)c1nc2cc([C@@H](C3CC3)N3C[C@@H](CC(F)(F)F)NC3=O)ccc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C32H49F6N5O4SSi/c1-29(2,3)48(45)41-24(18-47-30(4,5)32(36,37)38)27-40-23-15-21(11-12-25(23)43(27)19-46-13-14-49(6,7)8)26(20-9-10-20)42-17-22(39-28(42)44)16-31(33,34)35/h11-12,15,20,22,24,26,41H,9-10,13-14,16-19H2,1-8H3,(H,39,44)/t22-,24+,26-,48?/m1/s1
• InChIKey: KXYMPRXKZDKLOB-VUJHCODJSA-N
• XLogP: 7.60
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.92
LogP ≤ 5	7.60
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]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-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium (CID 175863873) is tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]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-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]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-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](COC(C)(C)C(F)(F)F)c1nc2cc([C@@H](C3CC3)N3C[C@@H](CC(F)(F)F)NC3=O)ccc2n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium?

The InChIKey is KXYMPRXKZDKLOB-VUJHCODJSA-N. The full InChI is InChI=1S/C32H49F6N5O4SSi/c1-29(2,3)48(45)41-24(18-47-30(4,5)32(36,37)38)27-40-23-15-21(11-12-25(23)43(27)19-46-13-14-49(6,7)8)26(20-9-10-20)42-17-22(39-28(42)44)16-31(33,34)35/h11-12,15,20,22,24,26,41H,9-10,13-14,16-19H2,1-8H3,(H,39,44)/t22-,24+,26-,48?/m1/s1.

What are the key properties of tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]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-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium has a molecular weight of 741.92 g/mol, XLogP of 7.60, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(1R)-1-[5-[(R)-cyclopropyl-[(4R)-2-oxo-4-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-oxidosulfanium is sourced from PubChem (CID 175863873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).