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

C63H107N7O17 — CID 118440292

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

(2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate (PubChem CID 118440292) has the molecular formula C63H107N7O17 and a molecular weight of 1234.58 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate
• PubChem CID: 118440292
• Molecular Formula: C63H107N7O17
• Molecular Weight: 1234.58 g/mol
• Exact Mass: 1233.77
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate
• SMILES: CC(=O)CCCCCCCNC(=O)CCOCC(C)(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C63H107N7O17/c1-51(71)28-18-8-3-13-25-42-66-54(74)37-45-83-48-63(2,49-84-46-38-55(75)67-43-26-14-4-9-19-29-52(72)64-40-23-16-6-11-21-31-61(81)86-69-57(77)33-34-58(69)78)50-85-47-39-56(76)68-44-27-15-5-10-20-30-53(73)65-41-24-17-7-12-22-32-62(82)87-70-59(79)35-36-60(70)80/h3-50H2,1-2H3,(H,64,72)(H,65,73)(H,66,74)(H,67,75)(H,68,76)
• InChIKey: JRFSAZYZCHBRJZ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 317.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 57
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.58
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate (CID 118440292) is (2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate.

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

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

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

The InChIKey is JRFSAZYZCHBRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H107N7O17/c1-51(71)28-18-8-3-13-25-42-66-54(74)37-45-83-48-63(2,49-84-46-38-55(75)67-43-26-14-4-9-19-29-52(72)64-40-23-16-6-11-21-31-61(81)86-69-57(77)33-34-58(69)78)50-85-47-39-56(76)68-44-27-15-5-10-20-30-53(73)65-41-24-17-7-12-22-32-62(82)87-70-59(79)35-36-60(70)80/h3-50H2,1-2H3,(H,64,72)(H,65,73)(H,66,74)(H,67,75)(H,68,76).

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

(2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate has a molecular weight of 1234.58 g/mol, XLogP of 7.30, 57 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate is sourced from PubChem (CID 118440292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).