N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide

C57H111N3O11 — CID 91282858

About N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide

N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide (PubChem CID 91282858) has the molecular formula C57H111N3O11 and a molecular weight of 1014.52 g/mol. Its IUPAC name is N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide
• PubChem CID: 91282858
• Molecular Formula: C57H111N3O11
• Molecular Weight: 1014.52 g/mol
• Exact Mass: 1013.82
• IUPAC Name: N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide
• SMILES: CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CN(C)CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)O1
• InChI: InChI=1S/C57H111N3O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-57(38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)69-48-50(71-57)45-60(4)46-52(63)58-39-40-66-41-42-67-43-44-68-56-53(59-49(3)62)55(65)54(64)51(47-61)70-56/h50-51,53-56,61,64-65H,5-48H2,1-4H3,(H,58,63)(H,59,62)
• InChIKey: ROKYIHPBKMJARC-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 177.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 50
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.52
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide?

The IUPAC name of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide (CID 91282858) is N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide.

What is the SMILES notation for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide?

The canonical SMILES for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide is CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CN(C)CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)O1.

What is the InChIKey of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide?

The InChIKey is ROKYIHPBKMJARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111N3O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-57(38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)69-48-50(71-57)45-60(4)46-52(63)58-39-40-66-41-42-67-43-44-68-56-53(59-49(3)62)55(65)54(64)51(47-61)70-56/h50-51,53-56,61,64-65H,5-48H2,1-4H3,(H,58,63)(H,59,62).

What are the key properties of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide?

N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide has a molecular weight of 1014.52 g/mol, XLogP of 10.44, 50 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-2-[(2,2-dioctadecyl-1,3-dioxolan-4-yl)methyl-methylamino]acetamide is sourced from PubChem (CID 91282858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).