tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C40H47F3N6O7 — CID 144716538

About tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 144716538) has the molecular formula C40H47F3N6O7 and a molecular weight of 780.85 g/mol. Its IUPAC name is tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 144716538
• Molecular Formula: C40H47F3N6O7
• Molecular Weight: 780.85 g/mol
• Exact Mass: 780.35
• IUPAC Name: tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)C(CN(C(=O)CO)C(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)CC(=O)NCCN2C(=O)C=CC2=O)C1
• InChI: InChI=1S/C40H47F3N6O7/c1-39(2,3)56-38(55)47-20-26(30(43)22-47)21-49(35(54)24-50)36(40(4,5)18-32(51)44-15-16-48-33(52)13-14-34(48)53)37-45-31(28-17-27(41)11-12-29(28)42)23-46(37)19-25-9-7-6-8-10-25/h6-14,17,23,26,30,36,50H,15-16,18-22,24H2,1-5H3,(H,44,51)
• InChIKey: WYNDFXYIAOWUFA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 154.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.85
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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 tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 144716538) is tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)C(CN(C(=O)CO)C(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)CC(=O)NCCN2C(=O)C=CC2=O)C1.

What is the InChIKey of tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is WYNDFXYIAOWUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N6O7/c1-39(2,3)56-38(55)47-20-26(30(43)22-47)21-49(35(54)24-50)36(40(4,5)18-32(51)44-15-16-48-33(52)13-14-34(48)53)37-45-31(28-17-27(41)11-12-29(28)42)23-46(37)19-25-9-7-6-8-10-25/h6-14,17,23,26,30,36,50H,15-16,18-22,24H2,1-5H3,(H,44,51).

What are the key properties of tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 780.85 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-4-oxobutyl]-(2-hydroxyacetyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 144716538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).