(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C37H47N3O12 — CID 86295409

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 86295409) has the molecular formula C37H47N3O12 and a molecular weight of 725.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 86295409
• Molecular Formula: C37H47N3O12
• Molecular Weight: 725.79 g/mol
• Exact Mass: 725.32
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C#CCOCCC(=O)NCCCOc1ccc(C(=O)c2ccc(NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)cc2)cc1
• InChI: InChI=1S/C37H47N3O12/c1-2-18-46-20-14-33(41)39-16-3-19-51-32-10-6-30(7-11-32)37(45)29-4-8-31(9-5-29)38-17-22-48-24-26-50-28-27-49-25-23-47-21-15-36(44)52-40-34(42)12-13-35(40)43/h1,4-11,38H,3,12-28H2,(H,39,41)
• InChIKey: FHUFHAHWDDWZSJ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 177.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.79
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 86295409) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is C#CCOCCC(=O)NCCCOc1ccc(C(=O)c2ccc(NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)cc2)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is FHUFHAHWDDWZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O12/c1-2-18-46-20-14-33(41)39-16-3-19-51-32-10-6-30(7-11-32)37(45)29-4-8-31(9-5-29)38-17-22-48-24-26-50-28-27-49-25-23-47-21-15-36(44)52-40-34(42)12-13-35(40)43/h1,4-11,38H,3,12-28H2,(H,39,41).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 725.79 g/mol, XLogP of 2.32, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 86295409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).