(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate

C27H39N3O12Si — CID 59404534

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate (PubChem CID 59404534) has the molecular formula C27H39N3O12Si and a molecular weight of 625.70 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate
• PubChem CID: 59404534
• Molecular Formula: C27H39N3O12Si
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.23
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate
• SMILES: CO[Si](CC1C2C=CC1C1C(=O)N(CCC(=O)NCCOCCOCCC(=O)ON3C(=O)CCC3=O)C(=O)C21)(OC)OC
• InChI: InChI=1S/C27H39N3O12Si/c1-37-43(38-2,39-3)16-19-17-4-5-18(19)25-24(17)26(35)29(27(25)36)11-8-20(31)28-10-13-41-15-14-40-12-9-23(34)42-30-21(32)6-7-22(30)33/h4-5,17-19,24-25H,6-16H2,1-3H3,(H,28,31)
• InChIKey: SGIOSJYZXMSOGE-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 176.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate (CID 59404534) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate is CO[Si](CC1C2C=CC1C1C(=O)N(CCC(=O)NCCOCCOCCC(=O)ON3C(=O)CCC3=O)C(=O)C21)(OC)OC.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate?

The InChIKey is SGIOSJYZXMSOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O12Si/c1-37-43(38-2,39-3)16-19-17-4-5-18(19)25-24(17)26(35)29(27(25)36)11-8-20(31)28-10-13-41-15-14-40-12-9-23(34)42-30-21(32)6-7-22(30)33/h4-5,17-19,24-25H,6-16H2,1-3H3,(H,28,31).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate has a molecular weight of 625.70 g/mol, XLogP of -0.57, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-[3,5-dioxo-10-(trimethoxysilylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 59404534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).