tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate

C45H50BFN2O5 — CID 69219677

About tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate

tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate (PubChem CID 69219677) has the molecular formula C45H50BFN2O5 and a molecular weight of 728.71 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate
• PubChem CID: 69219677
• Molecular Formula: C45H50BFN2O5
• Molecular Weight: 728.71 g/mol
• Exact Mass: 728.38
• IUPAC Name: tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(CC(=O)OC(C)(C)C)OB(CCc2ccccc2)O1
• InChI: InChI=1S/C45H50BFN2O5/c1-31(2)42-41(44(51)48-36-19-13-8-14-20-36)40(33-17-11-7-12-18-33)43(34-21-23-35(47)24-22-34)49(42)28-26-37-29-38(30-39(50)52-45(3,4)5)54-46(53-37)27-25-32-15-9-6-10-16-32/h6-24,31,37-38H,25-30H2,1-5H3,(H,48,51)
• InChIKey: WJJQWAZHWZHTHE-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.71
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate (CID 69219677) is tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(CC(=O)OC(C)(C)C)OB(CCc2ccccc2)O1.

What is the InChIKey of tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate?

The InChIKey is WJJQWAZHWZHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50BFN2O5/c1-31(2)42-41(44(51)48-36-19-13-8-14-20-36)40(33-17-11-7-12-18-33)43(34-21-23-35(47)24-22-34)49(42)28-26-37-29-38(30-39(50)52-45(3,4)5)54-46(53-37)27-25-32-15-9-6-10-16-32/h6-24,31,37-38H,25-30H2,1-5H3,(H,48,51).

What are the key properties of tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate?

tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate has a molecular weight of 728.71 g/mol, XLogP of 10.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate is sourced from PubChem (CID 69219677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).