[(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C47H85N2O11P — CID 102123755

About [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 102123755) has the molecular formula C47H85N2O11P and a molecular weight of 885.17 g/mol. Its IUPAC name is [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 102123755
• Molecular Formula: C47H85N2O11P
• Molecular Weight: 885.17 g/mol
• Exact Mass: 884.59
• IUPAC Name: [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H85N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-46(53)57-40-42(60-47(54)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)41-59-61(55,56)58-39-37-48-43(50)32-28-27-31-38-49-44(51)35-36-45(49)52/h35-36,42H,3-34,37-41H2,1-2H3,(H,48,50)(H,55,56)/t42-/m1/s1
• InChIKey: AQVUJZJBSCQESM-HUESYALOSA-N
• XLogP: 11.14
• TPSA: 174.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.17
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 102123755) is [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is AQVUJZJBSCQESM-HUESYALOSA-N. The full InChI is InChI=1S/C47H85N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-46(53)57-40-42(60-47(54)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)41-59-61(55,56)58-39-37-48-43(50)32-28-27-31-38-49-44(51)35-36-45(49)52/h35-36,42H,3-34,37-41H2,1-2H3,(H,48,50)(H,55,56)/t42-/m1/s1.

What are the key properties of [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 885.17 g/mol, XLogP of 11.14, 44 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 102123755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).