N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

C43H52F3N7O5 — CID 123584098

About N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 123584098) has the molecular formula C43H52F3N7O5 and a molecular weight of 803.93 g/mol. Its IUPAC name is N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 123584098
• Molecular Formula: C43H52F3N7O5
• Molecular Weight: 803.93 g/mol
• Exact Mass: 803.40
• IUPAC Name: N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• SMILES: CC(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NC(=O)N(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C43H52F3N7O5/c1-27(20-48-42(56)31-9-7-29(8-10-31)24-52-38(54)13-14-39(52)55)49-43(57)53(25-32-21-47-22-36(32)46)40(30-15-17-58-18-16-30)41-50-37(34-19-33(44)11-12-35(34)45)26-51(41)23-28-5-3-2-4-6-28/h2-6,11-14,19,26-27,29-32,36,40,47H,7-10,15-18,20-25H2,1H3,(H,48,56)(H,49,57)
• InChIKey: KRVBLMHQAJMENA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 137.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.93
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (CID 123584098) is N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is CC(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NC(=O)N(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

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

The InChIKey is KRVBLMHQAJMENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F3N7O5/c1-27(20-48-42(56)31-9-7-29(8-10-31)24-52-38(54)13-14-39(52)55)49-43(57)53(25-32-21-47-22-36(32)46)40(30-15-17-58-18-16-30)41-50-37(34-19-33(44)11-12-35(34)45)26-51(41)23-28-5-3-2-4-6-28/h2-6,11-14,19,26-27,29-32,36,40,47H,7-10,15-18,20-25H2,1H3,(H,48,56)(H,49,57).

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

N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 803.93 g/mol, XLogP of 5.15, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123584098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).