[(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C52H96N3O13P — CID 58013292

About [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 58013292) has the molecular formula C52H96N3O13P and a molecular weight of 1002.32 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
• PubChem CID: 58013292
• Molecular Formula: C52H96N3O13P
• Molecular Weight: 1002.32 g/mol
• Exact Mass: 1001.67
• IUPAC Name: [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)CCN1C(=O)CC(C)C1=O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H96N3O13P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(58)65-43-46(68-50(59)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)44-67-69(62,63)66-41-38-54-52(61)64-40-37-53-47(56)36-39-55-48(57)42-45(3)51(55)60/h45-46H,4-44H2,1-3H3,(H,53,56)(H,54,61)(H,62,63)/t45?,46-/m1/s1
• InChIKey: UPJOUOSDYFFRLA-NTOMMRJQSA-N
• XLogP: 11.73
• TPSA: 213.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.32
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 58013292) is [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)CCN1C(=O)CC(C)C1=O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The InChIKey is UPJOUOSDYFFRLA-NTOMMRJQSA-N. The full InChI is InChI=1S/C52H96N3O13P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(58)65-43-46(68-50(59)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)44-67-69(62,63)66-41-38-54-52(61)64-40-37-53-47(56)36-39-55-48(57)42-45(3)51(55)60/h45-46H,4-44H2,1-3H3,(H,53,56)(H,54,61)(H,62,63)/t45?,46-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

[(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1002.32 g/mol, XLogP of 11.73, 48 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 58013292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).