[4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid

C53H95BFN2O14P — CID 137334023

About [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid

[4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid (PubChem CID 137334023) has the molecular formula C53H95BFN2O14P and a molecular weight of 1045.13 g/mol. Its IUPAC name is [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid
• PubChem CID: 137334023
• Molecular Formula: C53H95BFN2O14P
• Molecular Weight: 1045.13 g/mol
• Exact Mass: 1044.66
• IUPAC Name: [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCOCC(=O)NCc1ccc(B(O)O)cc1F)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H95BFN2O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(59)68-43-48(71-52(60)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-70-72(64,65)69-38-37-56-53(61)67-40-39-66-45-50(58)57-42-46-35-36-47(54(62)63)41-49(46)55/h35-36,41,48,62-63H,3-34,37-40,42-45H2,1-2H3,(H,56,61)(H,57,58)(H,64,65)
• InChIKey: SEERAELWPDQQKY-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 225.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 50
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.13
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid?

The IUPAC name of [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid (CID 137334023) is [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid.

What is the SMILES notation for [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid?

The canonical SMILES for [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCOCC(=O)NCc1ccc(B(O)O)cc1F)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid?

The InChIKey is SEERAELWPDQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H95BFN2O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(59)68-43-48(71-52(60)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-70-72(64,65)69-38-37-56-53(61)67-40-39-66-45-50(58)57-42-46-35-36-47(54(62)63)41-49(46)55/h35-36,41,48,62-63H,3-34,37-40,42-45H2,1-2H3,(H,56,61)(H,57,58)(H,64,65).

What are the key properties of [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid?

[4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid has a molecular weight of 1045.13 g/mol, XLogP of 10.98, 50 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]acetyl]amino]methyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 137334023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).