(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane

C42H62N6O18 — CID 160716988

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane

(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane (PubChem CID 160716988) has the molecular formula C42H62N6O18 and a molecular weight of 938.98 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane
• PubChem CID: 160716988
• Molecular Formula: C42H62N6O18
• Molecular Weight: 938.98 g/mol
• Exact Mass: 938.41
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane
• SMILES: C.C.C.CC(COCC(COCCCNC(=O)CCN1C(=O)C=CC1=O)(COCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)ON1C(=O)CCC1=O)NC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C39H50N6O18.3CH4/c1-26(41-28(47)12-17-43-31(50)5-6-32(43)51)21-61-25-39(23-59-19-13-37(56)62-44-33(52)7-8-34(44)53,24-60-20-14-38(57)63-45-35(54)9-10-36(45)55)22-58-18-2-15-40-27(46)11-16-42-29(48)3-4-30(42)49;;;/h3-6,26H,2,7-25H2,1H3,(H,40,46)(H,41,47);3*1H4
• InChIKey: RSPGCJTUUHHWSA-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 297.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.98
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	2
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) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane (CID 160716988) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane is C.C.C.CC(COCC(COCCCNC(=O)CCN1C(=O)C=CC1=O)(COCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)ON1C(=O)CCC1=O)NC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane?

The InChIKey is RSPGCJTUUHHWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N6O18.3CH4/c1-26(41-28(47)12-17-43-31(50)5-6-32(43)51)21-61-25-39(23-59-19-13-37(56)62-44-33(52)7-8-34(44)53,24-60-20-14-38(57)63-45-35(54)9-10-36(45)55)22-58-18-2-15-40-27(46)11-16-42-29(48)3-4-30(42)49;;;/h3-6,26H,2,7-25H2,1H3,(H,40,46)(H,41,47);3*1H4.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane has a molecular weight of 938.98 g/mol, XLogP of -0.42, 29 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxymethyl]propoxy]propanoate;methane is sourced from PubChem (CID 160716988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).