(2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide

C42H49F3N6O6 — CID 90458451

About (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide

(2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide (PubChem CID 90458451) has the molecular formula C42H49F3N6O6 and a molecular weight of 790.88 g/mol. Its IUPAC name is (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide
• PubChem CID: 90458451
• Molecular Formula: C42H49F3N6O6
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.37
• IUPAC Name: (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide
• SMILES: O=C(CCCCCN1C(=O)C=CC1=O)N1CCO[C@@H](C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C2CCOCC2)C1
• InChI: InChI=1S/C42H49F3N6O6/c43-31-10-11-33(44)32(21-31)35-26-49(24-28-7-3-1-4-8-28)41(47-35)40(29-14-18-56-19-15-29)51(25-30-22-46-23-34(30)45)42(55)36-27-48(17-20-57-36)37(52)9-5-2-6-16-50-38(53)12-13-39(50)54/h1,3-4,7-8,10-13,21,26,29-30,34,36,40,46H,2,5-6,9,14-20,22-25,27H2/t30-,34-,36+,40+/m0/s1
• InChIKey: SGEWYRBRPYTSOR-NNERCQQDSA-N
• XLogP: 4.44
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
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 (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide?

The IUPAC name of (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide (CID 90458451) is (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide?

The canonical SMILES for (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide is O=C(CCCCCN1C(=O)C=CC1=O)N1CCO[C@@H](C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C2CCOCC2)C1.

What is the InChIKey of (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide?

The InChIKey is SGEWYRBRPYTSOR-NNERCQQDSA-N. The full InChI is InChI=1S/C42H49F3N6O6/c43-31-10-11-33(44)32(21-31)35-26-49(24-28-7-3-1-4-8-28)41(47-35)40(29-14-18-56-19-15-29)51(25-30-22-46-23-34(30)45)42(55)36-27-48(17-20-57-36)37(52)9-5-2-6-16-50-38(53)12-13-39(50)54/h1,3-4,7-8,10-13,21,26,29-30,34,36,40,46H,2,5-6,9,14-20,22-25,27H2/t30-,34-,36+,40+/m0/s1.

What are the key properties of (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide?

(2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide has a molecular weight of 790.88 g/mol, XLogP of 4.44, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide is sourced from PubChem (CID 90458451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).