[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

C36H41F3N6O6 — CID 144716675

About [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (PubChem CID 144716675) has the molecular formula C36H41F3N6O6 and a molecular weight of 710.75 g/mol. Its IUPAC name is [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
• PubChem CID: 144716675
• Molecular Formula: C36H41F3N6O6
• Molecular Weight: 710.75 g/mol
• Exact Mass: 710.30
• IUPAC Name: [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
• SMILES: CC(C)(CCOC(=O)NCCN1C(=O)C=CC1=O)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)CO
• InChI: InChI=1S/C36H41F3N6O6/c1-36(2,12-15-51-35(50)41-13-14-44-30(47)10-11-31(44)48)33(45(32(49)22-46)20-24-17-40-18-28(24)39)34-42-29(26-16-25(37)8-9-27(26)38)21-43(34)19-23-6-4-3-5-7-23/h3-11,16,21,24,28,33,40,46H,12-15,17-20,22H2,1-2H3,(H,41,50)/t24-,28-,33-/m0/s1
• InChIKey: HCQDPHONABFXBS-PUMAQHATSA-N
• XLogP: 3.36
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.75
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
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 [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?

The IUPAC name of [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (CID 144716675) is [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.

What is the SMILES notation for [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?

The canonical SMILES for [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is CC(C)(CCOC(=O)NCCN1C(=O)C=CC1=O)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)CO.

What is the InChIKey of [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?

The InChIKey is HCQDPHONABFXBS-PUMAQHATSA-N. The full InChI is InChI=1S/C36H41F3N6O6/c1-36(2,12-15-51-35(50)41-13-14-44-30(47)10-11-31(44)48)33(45(32(49)22-46)20-24-17-40-18-28(24)39)34-42-29(26-16-25(37)8-9-27(26)38)21-43(34)19-23-6-4-3-5-7-23/h3-11,16,21,24,28,33,40,46H,12-15,17-20,22H2,1-2H3,(H,41,50)/t24-,28-,33-/m0/s1.

What are the key properties of [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?

[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate has a molecular weight of 710.75 g/mol, XLogP of 3.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is sourced from PubChem (CID 144716675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).