(2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate

C19H27BrN2O8 — CID 163825548

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate (PubChem CID 163825548) has the molecular formula C19H27BrN2O8 and a molecular weight of 491.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate
• PubChem CID: 163825548
• Molecular Formula: C19H27BrN2O8
• Molecular Weight: 491.34 g/mol
• Exact Mass: 490.10
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate
• SMILES: CCCNC(=O)/C(Br)=C\C(=O)CCCOCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C19H27BrN2O8/c1-2-8-21-19(27)15(20)13-14(23)4-3-9-28-11-12-29-10-7-18(26)30-22-16(24)5-6-17(22)25/h13H,2-12H2,1H3,(H,21,27)/b15-13+
• InChIKey: DVDXLKXDWQCETA-FYWRMAATSA-N
• XLogP: 1.17
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.34
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate (CID 163825548) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate is CCCNC(=O)/C(Br)=C\C(=O)CCCOCCOCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate?

The InChIKey is DVDXLKXDWQCETA-FYWRMAATSA-N. The full InChI is InChI=1S/C19H27BrN2O8/c1-2-8-21-19(27)15(20)13-14(23)4-3-9-28-11-12-29-10-7-18(26)30-22-16(24)5-6-17(22)25/h13H,2-12H2,1H3,(H,21,27)/b15-13+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate has a molecular weight of 491.34 g/mol, XLogP of 1.17, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[(E)-6-bromo-4,7-dioxo-7-(propylamino)hept-5-enoxy]ethoxy]propanoate is sourced from PubChem (CID 163825548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).