tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C38H48F4N4O8 — CID 144716604

About tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 144716604) has the molecular formula C38H48F4N4O8 and a molecular weight of 764.81 g/mol. Its IUPAC name is tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 144716604
• Molecular Formula: C38H48F4N4O8
• Molecular Weight: 764.81 g/mol
• Exact Mass: 764.34
• IUPAC Name: tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: COCOc1cc(F)cc(Cn2cc(-c3cc(F)ccc3F)nc2C(N(CC2CN(C(=O)OC(C)(C)C)CC2F)C(=O)COC(C)=O)C(C)(C)CCO)c1
• InChI: InChI=1S/C38H48F4N4O8/c1-23(48)52-21-33(49)46(18-25-17-45(19-31(25)42)36(50)54-37(2,3)4)34(38(5,6)10-11-47)35-43-32(29-15-26(39)8-9-30(29)41)20-44(35)16-24-12-27(40)14-28(13-24)53-22-51-7/h8-9,12-15,20,25,31,34,47H,10-11,16-19,21-22H2,1-7H3
• InChIKey: PRYZTZHLNIAZIT-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 132.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.81
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 144716604) is tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is COCOc1cc(F)cc(Cn2cc(-c3cc(F)ccc3F)nc2C(N(CC2CN(C(=O)OC(C)(C)C)CC2F)C(=O)COC(C)=O)C(C)(C)CCO)c1.

What is the InChIKey of tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is PRYZTZHLNIAZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F4N4O8/c1-23(48)52-21-33(49)46(18-25-17-45(19-31(25)42)36(50)54-37(2,3)4)34(38(5,6)10-11-47)35-43-32(29-15-26(39)8-9-30(29)41)20-44(35)16-24-12-27(40)14-28(13-24)53-22-51-7/h8-9,12-15,20,25,31,34,47H,10-11,16-19,21-22H2,1-7H3.

What are the key properties of tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 764.81 g/mol, XLogP of 6.04, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 144716604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).