[2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate

C36H58N2O13 — CID 159047217

About [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate

[2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate (PubChem CID 159047217) has the molecular formula C36H58N2O13 and a molecular weight of 726.86 g/mol. Its IUPAC name is [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate
• PubChem CID: 159047217
• Molecular Formula: C36H58N2O13
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.39
• IUPAC Name: [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC(COCC(=O)CCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
• InChI: InChI=1S/C36H58N2O13/c1-33(2,3)30(43)49-23-36(24-50-31(44)34(4,5)6,25-51-32(45)35(7,8)9)22-48-21-26(39)11-10-17-46-19-20-47-18-15-37-27(40)14-16-38-28(41)12-13-29(38)42/h12-13H,10-11,14-25H2,1-9H3,(H,37,40)
• InChIKey: JWUPVHABAGDFGF-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 190.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate (CID 159047217) is [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(COCC(=O)CCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C.

What is the InChIKey of [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate?

The InChIKey is JWUPVHABAGDFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O13/c1-33(2,3)30(43)49-23-36(24-50-31(44)34(4,5)6,25-51-32(45)35(7,8)9)22-48-21-26(39)11-10-17-46-19-20-47-18-15-37-27(40)14-16-38-28(41)12-13-29(38)42/h12-13H,10-11,14-25H2,1-9H3,(H,37,40).

What are the key properties of [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate?

[2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate has a molecular weight of 726.86 g/mol, XLogP of 2.57, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 159047217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).