[3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate

C23H40N2O10 — CID 134168463

About [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate

[3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 134168463) has the molecular formula C23H40N2O10 and a molecular weight of 504.58 g/mol. Its IUPAC name is [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
• PubChem CID: 134168463
• Molecular Formula: C23H40N2O10
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.27
• IUPAC Name: [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
• SMILES: CCC1OC(OCCOCCOCC(=O)N2CC(CO)(CO)C2)C(NC(C)=O)C(OC(C)=O)C1C
• InChI: InChI=1S/C23H40N2O10/c1-5-18-15(2)21(34-17(4)29)20(24-16(3)28)22(35-18)33-9-8-31-6-7-32-10-19(30)25-11-23(12-25,13-26)14-27/h15,18,20-22,26-27H,5-14H2,1-4H3,(H,24,28)
• InChIKey: ZZADYAOWWRQUDR-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 153.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate?

The IUPAC name of [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate (CID 134168463) is [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate.

What is the SMILES notation for [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate?

The canonical SMILES for [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate is CCC1OC(OCCOCCOCC(=O)N2CC(CO)(CO)C2)C(NC(C)=O)C(OC(C)=O)C1C.

What is the InChIKey of [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate?

The InChIKey is ZZADYAOWWRQUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O10/c1-5-18-15(2)21(34-17(4)29)20(24-16(3)28)22(35-18)33-9-8-31-6-7-32-10-19(30)25-11-23(12-25,13-26)14-27/h15,18,20-22,26-27H,5-14H2,1-4H3,(H,24,28).

What are the key properties of [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate?

[3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 504.58 g/mol, XLogP of -0.94, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 134168463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).