[3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C51H90N2O14 — CID 54567786

About [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 54567786) has the molecular formula C51H90N2O14 and a molecular weight of 955.28 g/mol. Its IUPAC name is [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 54567786
• Molecular Formula: C51H90N2O14
• Molecular Weight: 955.28 g/mol
• Exact Mass: 954.64
• IUPAC Name: [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)NCCOCCOCCOCC(=O)On1c(O)ccc1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H90N2O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-48(57)64-41-44(66-50(59)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-65-49(58)34-31-45(54)52-35-36-61-37-38-62-39-40-63-43-51(60)67-53-46(55)32-33-47(53)56/h32-33,44,55-56H,3-31,34-43H2,1-2H3,(H,52,54)
• InChIKey: ZVBMFVPKRZBQOQ-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 207.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.28
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 54567786) is [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)NCCOCCOCCOCC(=O)On1c(O)ccc1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is ZVBMFVPKRZBQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H90N2O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-48(57)64-41-44(66-50(59)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-65-49(58)34-31-45(54)52-35-36-61-37-38-62-39-40-63-43-51(60)67-53-46(55)32-33-47(53)56/h32-33,44,55-56H,3-31,34-43H2,1-2H3,(H,52,54).

What are the key properties of [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 955.28 g/mol, XLogP of 9.76, 48 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 54567786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).