[1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

C32H38F3N7O7 — CID 123312780

About [1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

[1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (PubChem CID 123312780) has the molecular formula C32H38F3N7O7 and a molecular weight of 689.69 g/mol. Its IUPAC name is [1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: [1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
• PubChem CID: 123312780
• Molecular Formula: C32H38F3N7O7
• Molecular Weight: 689.69 g/mol
• Exact Mass: 689.28
• IUPAC Name: [1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
• SMILES: O=C(NCCN1C(=O)C=CC1=O)OC1CN(C(=O)N(CC2CNCC2F)C(c2ncc(-c3cc(F)ccc3F)[nH]2)C2CCOCC2)CC1O
• InChI: InChI=1S/C32H38F3N7O7/c33-20-1-2-22(34)21(11-20)24-14-38-30(39-24)29(18-5-9-48-10-6-18)42(15-19-12-36-13-23(19)35)32(47)40-16-25(43)26(17-40)49-31(46)37-7-8-41-27(44)3-4-28(41)45/h1-4,11,14,18-19,23,25-26,29,36,43H,5-10,12-13,15-17H2,(H,37,46)(H,38,39)
• InChIKey: XASJSUASHBNTER-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 169.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.69
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?

The IUPAC name of [1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (CID 123312780) is [1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.

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

The canonical SMILES for [1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is O=C(NCCN1C(=O)C=CC1=O)OC1CN(C(=O)N(CC2CNCC2F)C(c2ncc(-c3cc(F)ccc3F)[nH]2)C2CCOCC2)CC1O.

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

The InChIKey is XASJSUASHBNTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O7/c33-20-1-2-22(34)21(11-20)24-14-38-30(39-24)29(18-5-9-48-10-6-18)42(15-19-12-36-13-23(19)35)32(47)40-16-25(43)26(17-40)49-31(46)37-7-8-41-27(44)3-4-28(41)45/h1-4,11,14,18-19,23,25-26,29,36,43H,5-10,12-13,15-17H2,(H,37,46)(H,38,39).

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

[1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate has a molecular weight of 689.69 g/mol, XLogP of 1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is sourced from PubChem (CID 123312780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).