tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate

C42H60F2N4O6Si — CID 140753125

About tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 140753125) has the molecular formula C42H60F2N4O6Si and a molecular weight of 783.05 g/mol. Its IUPAC name is tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 140753125
• Molecular Formula: C42H60F2N4O6Si
• Molecular Weight: 783.05 g/mol
• Exact Mass: 782.43
• IUPAC Name: tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)OCC(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1CO[Si](C)(C)C(C)(C)C)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C42H60F2N4O6Si/c1-28(49)52-27-36(50)48(24-30-22-47(39(51)54-41(5,6)7)23-31(30)26-53-55(11,12)42(8,9)10)37(40(2,3)4)38-45-35(33-20-32(43)18-19-34(33)44)25-46(38)21-29-16-14-13-15-17-29/h13-20,25,30-31,37H,21-24,26-27H2,1-12H3/t30?,31?,37-/m0/s1
• InChIKey: HABIFRJCEBTMBQ-IFIUYEPMSA-N
• XLogP: 8.86
• TPSA: 103.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.05
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate (CID 140753125) is tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate is CC(=O)OCC(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1CO[Si](C)(C)C(C)(C)C)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is HABIFRJCEBTMBQ-IFIUYEPMSA-N. The full InChI is InChI=1S/C42H60F2N4O6Si/c1-28(49)52-27-36(50)48(24-30-22-47(39(51)54-41(5,6)7)23-31(30)26-53-55(11,12)42(8,9)10)37(40(2,3)4)38-45-35(33-20-32(43)18-19-34(33)44)25-46(38)21-29-16-14-13-15-17-29/h13-20,25,30-31,37H,21-24,26-27H2,1-12H3/t30?,31?,37-/m0/s1.

What are the key properties of tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 783.05 g/mol, XLogP of 8.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140753125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).