tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C46H57F3N6O10 — CID 123749909

About tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123749909) has the molecular formula C46H57F3N6O10 and a molecular weight of 910.99 g/mol. Its IUPAC name is tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 123749909
• Molecular Formula: C46H57F3N6O10
• Molecular Weight: 910.99 g/mol
• Exact Mass: 910.41
• IUPAC Name: tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCOC(=O)NCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C46H57F3N6O10/c1-29(64-30(2)56)42(59)55(26-32-25-53(27-36(32)49)44(61)65-45(3,4)5)40(46(6,7)17-20-63-43(60)50-18-21-62-22-19-54-38(57)15-16-39(54)58)41-51-37(34-23-33(47)13-14-35(34)48)28-52(41)24-31-11-9-8-10-12-31/h8-16,23,28-29,32,36,40H,17-22,24-27H2,1-7H3,(H,50,60)
• InChIKey: KHHBBUIEYLIHHK-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 178.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.99
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 123749909) is tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCOC(=O)NCCOCCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is KHHBBUIEYLIHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F3N6O10/c1-29(64-30(2)56)42(59)55(26-32-25-53(27-36(32)49)44(61)65-45(3,4)5)40(46(6,7)17-20-63-43(60)50-18-21-62-22-19-54-38(57)15-16-39(54)58)41-51-37(34-23-33(47)13-14-35(34)48)28-52(41)24-31-11-9-8-10-12-31/h8-16,23,28-29,32,36,40H,17-22,24-27H2,1-7H3,(H,50,60).

What are the key properties of tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 910.99 g/mol, XLogP of 5.99, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123749909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).