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 172768916

About 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

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 172768916) has the molecular formula C42H60F2N4O6Si and a molecular weight of 783.05 g/mol. Its IUPAC name is 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: 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: 172768916
• Molecular Formula: C42H60F2N4O6Si
• Molecular Weight: 783.05 g/mol
• Exact Mass: 782.43
• IUPAC Name: 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: CCCCOC(=O)N1CC(CO[Si](C)(C)C(C)(C)C)C(CN(C(=O)COC(C)=O)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1
• InChI: InChI=1S/C42H60F2N4O6Si/c1-11-12-20-52-40(51)47-23-31(32(24-47)27-54-55(9,10)42(6,7)8)25-48(37(50)28-53-29(2)49)38(41(3,4)5)39-45-36(34-21-33(43)18-19-35(34)44)26-46(39)22-30-16-14-13-15-17-30/h13-19,21,26,31-32,38H,11-12,20,22-25,27-28H2,1-10H3/t31?,32?,38-/m0/s1
• InChIKey: MRMIGUKBGLFKEL-GUOWLCCSSA-N
• XLogP: 8.86
• TPSA: 103.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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 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 172768916) is 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 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 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 CCCCOC(=O)N1CC(CO[Si](C)(C)C(C)(C)C)C(CN(C(=O)COC(C)=O)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1.

What is the InChIKey of 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 MRMIGUKBGLFKEL-GUOWLCCSSA-N. The full InChI is InChI=1S/C42H60F2N4O6Si/c1-11-12-20-52-40(51)47-23-31(32(24-47)27-54-55(9,10)42(6,7)8)25-48(37(50)28-53-29(2)49)38(41(3,4)5)39-45-36(34-21-33(43)18-19-35(34)44)26-46(39)22-30-16-14-13-15-17-30/h13-19,21,26,31-32,38H,11-12,20,22-25,27-28H2,1-10H3/t31?,32?,38-/m0/s1.

What are the key properties of 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?

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, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 172768916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).