2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate

C40H47F4N7O7 — CID 123517622

About 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate

2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate (PubChem CID 123517622) has the molecular formula C40H47F4N7O7 and a molecular weight of 813.85 g/mol. Its IUPAC name is 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate
• PubChem CID: 123517622
• Molecular Formula: C40H47F4N7O7
• Molecular Weight: 813.85 g/mol
• Exact Mass: 813.35
• IUPAC Name: 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate
• SMILES: CC(COC(=O)NCCOCCN1C(=O)C=CC1=O)NC(=O)N(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1cccc(F)c1)C1CCOCC1
• InChI: InChI=1S/C40H47F4N7O7/c1-25(24-58-40(55)46-11-15-57-16-12-50-35(52)7-8-36(50)53)47-39(54)51(22-28-19-45-20-33(28)44)37(27-9-13-56-14-10-27)38-48-34(31-18-30(42)5-6-32(31)43)23-49(38)21-26-3-2-4-29(41)17-26/h2-8,17-18,23,25,27-28,33,37,45H,9-16,19-22,24H2,1H3,(H,46,55)(H,47,54)
• InChIKey: DNVLBUNPXMRJLX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 156.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	813.85
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?

The IUPAC name of 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate (CID 123517622) is 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate.

What is the SMILES notation for 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?

The canonical SMILES for 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate is CC(COC(=O)NCCOCCN1C(=O)C=CC1=O)NC(=O)N(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1cccc(F)c1)C1CCOCC1.

What is the InChIKey of 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?

The InChIKey is DNVLBUNPXMRJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F4N7O7/c1-25(24-58-40(55)46-11-15-57-16-12-50-35(52)7-8-36(50)53)47-39(54)51(22-28-19-45-20-33(28)44)37(27-9-13-56-14-10-27)38-48-34(31-18-30(42)5-6-32(31)43)23-49(38)21-26-3-2-4-29(41)17-26/h2-8,17-18,23,25,27-28,33,37,45H,9-16,19-22,24H2,1H3,(H,46,55)(H,47,54).

What are the key properties of 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?

2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate has a molecular weight of 813.85 g/mol, XLogP of 4.11, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate is sourced from PubChem (CID 123517622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).