2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid

C18H17BrN2O10 — CID 175631119

About 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid

2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid (PubChem CID 175631119) has the molecular formula C18H17BrN2O10 and a molecular weight of 501.24 g/mol. Its IUPAC name is 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid
• PubChem CID: 175631119
• Molecular Formula: C18H17BrN2O10
• Molecular Weight: 501.24 g/mol
• Exact Mass: 500.01
• IUPAC Name: 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid
• SMILES: CC1=CC(=O)N(CC(=O)OCC(C)(COC(=O)CN2C(=O)C=C(Br)C2=O)C(=O)O)C1=O
• InChI: InChI=1S/C18H17BrN2O10/c1-9-3-11(22)20(15(9)26)5-13(24)30-7-18(2,17(28)29)8-31-14(25)6-21-12(23)4-10(19)16(21)27/h3-4H,5-8H2,1-2H3,(H,28,29)
• InChIKey: NDOHSSDMGWEDCH-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 164.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.24
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid?

The IUPAC name of 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid (CID 175631119) is 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid.

What is the SMILES notation for 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid?

The canonical SMILES for 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid is CC1=CC(=O)N(CC(=O)OCC(C)(COC(=O)CN2C(=O)C=C(Br)C2=O)C(=O)O)C1=O.

What is the InChIKey of 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid?

The InChIKey is NDOHSSDMGWEDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O10/c1-9-3-11(22)20(15(9)26)5-13(24)30-7-18(2,17(28)29)8-31-14(25)6-21-12(23)4-10(19)16(21)27/h3-4H,5-8H2,1-2H3,(H,28,29).

What are the key properties of 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid?

2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid has a molecular weight of 501.24 g/mol, XLogP of -0.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid is sourced from PubChem (CID 175631119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).