tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate

C29H47F6N5O4Si — CID 171778813

About tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate

tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate (PubChem CID 171778813) has the molecular formula C29H47F6N5O4Si and a molecular weight of 671.80 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate
• PubChem CID: 171778813
• Molecular Formula: C29H47F6N5O4Si
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.33
• IUPAC Name: tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](COC(C)(C)C(F)(F)F)c1nc2cc(CNCC(C)(N)C(F)(F)F)ccc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C29H47F6N5O4Si/c1-25(2,3)44-24(41)39-21(16-43-26(4,5)28(30,31)32)23-38-20-14-19(15-37-17-27(6,36)29(33,34)35)10-11-22(20)40(23)18-42-12-13-45(7,8)9/h10-11,14,21,37H,12-13,15-18,36H2,1-9H3,(H,39,41)/t21-,27?/m0/s1
• InChIKey: DWZRHYMTERJYCU-LWAJAQLZSA-N
• XLogP: 6.64
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate (CID 171778813) is tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](COC(C)(C)C(F)(F)F)c1nc2cc(CNCC(C)(N)C(F)(F)F)ccc2n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate?

The InChIKey is DWZRHYMTERJYCU-LWAJAQLZSA-N. The full InChI is InChI=1S/C29H47F6N5O4Si/c1-25(2,3)44-24(41)39-21(16-43-26(4,5)28(30,31)32)23-38-20-14-19(15-37-17-27(6,36)29(33,34)35)10-11-22(20)40(23)18-42-12-13-45(7,8)9/h10-11,14,21,37H,12-13,15-18,36H2,1-9H3,(H,39,41)/t21-,27?/m0/s1.

What are the key properties of tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate?

tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate has a molecular weight of 671.80 g/mol, XLogP of 6.64, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[5-[[(2-amino-3,3,3-trifluoro-2-methylpropyl)amino]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate is sourced from PubChem (CID 171778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).