N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide

C39H47F3N6O6 — CID 123481982

About N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide

N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide (PubChem CID 123481982) has the molecular formula C39H47F3N6O6 and a molecular weight of 752.84 g/mol. Its IUPAC name is N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
• PubChem CID: 123481982
• Molecular Formula: C39H47F3N6O6
• Molecular Weight: 752.84 g/mol
• Exact Mass: 752.35
• IUPAC Name: N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
• SMILES: CC(O)C(=O)N(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCNC(=O)CCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C39H47F3N6O6/c1-25(49)38(53)48(23-27-20-43-21-31(27)42)36(39(2,3)14-15-44-33(50)13-17-54-18-16-47-34(51)11-12-35(47)52)37-45-32(29-19-28(40)9-10-30(29)41)24-46(37)22-26-7-5-4-6-8-26/h4-12,19,24-25,27,31,36,43,49H,13-18,20-23H2,1-3H3,(H,44,50)
• InChIKey: NAFQHZHYIAWDMO-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.84
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide?

The IUPAC name of N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide (CID 123481982) is N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide.

What is the SMILES notation for N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide?

The canonical SMILES for N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide is CC(O)C(=O)N(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCNC(=O)CCOCCN1C(=O)C=CC1=O.

What is the InChIKey of N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide?

The InChIKey is NAFQHZHYIAWDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3N6O6/c1-25(49)38(53)48(23-27-20-43-21-31(27)42)36(39(2,3)14-15-44-33(50)13-17-54-18-16-47-34(51)11-12-35(47)52)37-45-32(29-19-28(40)9-10-30(29)41)24-46(37)22-26-7-5-4-6-8-26/h4-12,19,24-25,27,31,36,43,49H,13-18,20-23H2,1-3H3,(H,44,50).

What are the key properties of N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide?

N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide has a molecular weight of 752.84 g/mol, XLogP of 3.55, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide is sourced from PubChem (CID 123481982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).