[(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C46H91N2O12P — CID 101379939

About [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 101379939) has the molecular formula C46H91N2O12P and a molecular weight of 895.21 g/mol. Its IUPAC name is [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 101379939
• Molecular Formula: C46H91N2O12P
• Molecular Weight: 895.21 g/mol
• Exact Mass: 894.63
• IUPAC Name: [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCOCCOCCOCCN)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H91N2O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45(50)57-41-43(60-46(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-59-61(52,53)58-36-33-48-44(49)31-34-54-37-39-56-40-38-55-35-32-47/h43H,3-42,47H2,1-2H3,(H,48,49)(H,52,53)/t43-/m1/s1
• InChIKey: AUGAWYTUQOOBJX-VZUYHUTRSA-N
• XLogP: 10.05
• TPSA: 191.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 49
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.21
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 101379939) is [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCOCCOCCOCCN)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is AUGAWYTUQOOBJX-VZUYHUTRSA-N. The full InChI is InChI=1S/C46H91N2O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45(50)57-41-43(60-46(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-59-61(52,53)58-36-33-48-44(49)31-34-54-37-39-56-40-38-55-35-32-47/h43H,3-42,47H2,1-2H3,(H,48,49)(H,52,53)/t43-/m1/s1.

What are the key properties of [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 895.21 g/mol, XLogP of 10.05, 49 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 101379939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).