(2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate

C49H76N6O18 — CID 118440608

About (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate

(2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate (PubChem CID 118440608) has the molecular formula C49H76N6O18 and a molecular weight of 1037.17 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate
• PubChem CID: 118440608
• Molecular Formula: C49H76N6O18
• Molecular Weight: 1037.17 g/mol
• Exact Mass: 1036.52
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate
• SMILES: O=C(CCOCC(COCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C49H76N6O18/c56-38(50-28-13-7-1-4-10-16-47(65)71-53-41(59)19-20-42(53)60)25-31-68-34-37(35-69-32-26-39(57)51-29-14-8-2-5-11-17-48(66)72-54-43(61)21-22-44(54)62)36-70-33-27-40(58)52-30-15-9-3-6-12-18-49(67)73-55-45(63)23-24-46(55)64/h37H,1-36H2,(H,50,56)(H,51,57)(H,52,58)
• InChIKey: XNFUBFWZGPXZGB-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 306.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.17
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate (CID 118440608) is (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate is O=C(CCOCC(COCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate?

The InChIKey is XNFUBFWZGPXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N6O18/c56-38(50-28-13-7-1-4-10-16-47(65)71-53-41(59)19-20-42(53)60)25-31-68-34-37(35-69-32-26-39(57)51-29-14-8-2-5-11-17-48(66)72-54-43(61)21-22-44(54)62)36-70-33-27-40(58)52-30-15-9-3-6-12-18-49(67)73-55-45(63)23-24-46(55)64/h37H,1-36H2,(H,50,56)(H,51,57)(H,52,58).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate?

(2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate has a molecular weight of 1037.17 g/mol, XLogP of 3.01, 42 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate is sourced from PubChem (CID 118440608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).