2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)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

C40H47F4N7O8 — CID 123951621

About 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)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-fluoro-5-hydroxyphenyl)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 123951621) has the molecular formula C40H47F4N7O8 and a molecular weight of 829.85 g/mol. Its IUPAC name is 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)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-fluoro-5-hydroxyphenyl)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: 123951621
• Molecular Formula: C40H47F4N7O8
• Molecular Weight: 829.85 g/mol
• Exact Mass: 829.34
• IUPAC Name: 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)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)cn1Cc1cc(O)cc(F)c1)C1CCOCC1
• InChI: InChI=1S/C40H47F4N7O8/c1-24(23-59-40(56)46-8-12-58-13-9-50-35(53)4-5-36(50)54)47-39(55)51(21-27-18-45-19-33(27)44)37(26-6-10-57-11-7-26)38-48-34(31-17-28(41)2-3-32(31)43)22-49(38)20-25-14-29(42)16-30(52)15-25/h2-5,14-17,22,24,26-27,33,37,45,52H,6-13,18-21,23H2,1H3,(H,46,56)(H,47,55)
• InChIKey: HMNYVMHCBCUMLH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 176.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.85
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-fluoro-5-hydroxyphenyl)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-fluoro-5-hydroxyphenyl)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 123951621) is 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)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-fluoro-5-hydroxyphenyl)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-fluoro-5-hydroxyphenyl)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)cn1Cc1cc(O)cc(F)c1)C1CCOCC1.

What is the InChIKey of 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)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 HMNYVMHCBCUMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F4N7O8/c1-24(23-59-40(56)46-8-12-58-13-9-50-35(53)4-5-36(50)54)47-39(55)51(21-27-18-45-19-33(27)44)37(26-6-10-57-11-7-26)38-48-34(31-17-28(41)2-3-32(31)43)22-49(38)20-25-14-29(42)16-30(52)15-25/h2-5,14-17,22,24,26-27,33,37,45,52H,6-13,18-21,23H2,1H3,(H,46,56)(H,47,55).

What are the key properties of 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)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-fluoro-5-hydroxyphenyl)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 829.85 g/mol, XLogP of 3.81, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)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 123951621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).