(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C30H42N4O16 — CID 129268772

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 129268772) has the molecular formula C30H42N4O16 and a molecular weight of 714.68 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 129268772
• Molecular Formula: C30H42N4O16
• Molecular Weight: 714.68 g/mol
• Exact Mass: 714.26
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: NC(=O)C#CC(=O)N(CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C30H42N4O16/c31-23(35)1-2-24(36)32(9-13-45-17-21-47-19-15-43-11-7-29(41)49-33-25(37)3-4-26(33)38)10-14-46-18-22-48-20-16-44-12-8-30(42)50-34-27(39)5-6-28(34)40/h3-22H2,(H2,31,35)
• InChIKey: POHRDEMDCXPROJ-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 246.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.68
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 129268772) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate is NC(=O)C#CC(=O)N(CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is POHRDEMDCXPROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O16/c31-23(35)1-2-24(36)32(9-13-45-17-21-47-19-15-43-11-7-29(41)49-33-25(37)3-4-26(33)38)10-14-46-18-22-48-20-16-44-12-8-30(42)50-34-27(39)5-6-28(34)40/h3-22H2,(H2,31,35).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 714.68 g/mol, XLogP of -2.60, 26 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(4-amino-4-oxobut-2-ynoyl)-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 129268772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).