1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate

C24H44N2O12 — CID 159854440

About 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate

1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate (PubChem CID 159854440) has the molecular formula C24H44N2O12 and a molecular weight of 552.62 g/mol. Its IUPAC name is 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate
• PubChem CID: 159854440
• Molecular Formula: C24H44N2O12
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.29
• IUPAC Name: 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate
• SMILES: COCCOCC(C)OCCOC(=O)CCCC(=O)OCCOCC(C)OCCOC(=O)NCNC(C)=O
• InChI: InChI=1S/C24H44N2O12/c1-19(16-32-9-8-31-4)34-12-14-37-23(29)7-5-6-22(28)36-11-10-33-17-20(2)35-13-15-38-24(30)26-18-25-21(3)27/h19-20H,5-18H2,1-4H3,(H,25,27)(H,26,30)
• InChIKey: NQIPMSJFWPXJDB-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 166.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate?

The IUPAC name of 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate (CID 159854440) is 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate.

What is the SMILES notation for 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate?

The canonical SMILES for 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate is COCCOCC(C)OCCOC(=O)CCCC(=O)OCCOCC(C)OCCOC(=O)NCNC(C)=O.

What is the InChIKey of 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate?

The InChIKey is NQIPMSJFWPXJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O12/c1-19(16-32-9-8-31-4)34-12-14-37-23(29)7-5-6-22(28)36-11-10-33-17-20(2)35-13-15-38-24(30)26-18-25-21(3)27/h19-20H,5-18H2,1-4H3,(H,25,27)(H,26,30).

What are the key properties of 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate?

1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate has a molecular weight of 552.62 g/mol, XLogP of 0.55, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[2-(acetamidomethylcarbamoyloxy)ethoxy]propoxy]ethyl] 5-O-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethyl] pentanedioate is sourced from PubChem (CID 159854440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).