[4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate

C25H31N5O9 — CID 59481932

About [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate

[4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate (PubChem CID 59481932) has the molecular formula C25H31N5O9 and a molecular weight of 545.55 g/mol. Its IUPAC name is [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate
• PubChem CID: 59481932
• Molecular Formula: C25H31N5O9
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.21
• IUPAC Name: [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate
• SMILES: CCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC(=O)Nc1ccc(COC(C)=O)cc1
• InChI: InChI=1S/C25H31N5O9/c1-3-20(32)28-19(14-21(33)26-10-12-38-13-11-30-22(34)8-9-23(30)35)24(36)29-25(37)27-18-6-4-17(5-7-18)15-39-16(2)31/h4-9,19H,3,10-15H2,1-2H3,(H,26,33)(H,28,32)(H2,27,29,36,37)
• InChIKey: LUWUEPLWRMILFA-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate?

The IUPAC name of [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate (CID 59481932) is [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate?

The canonical SMILES for [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate is CCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC(=O)Nc1ccc(COC(C)=O)cc1.

What is the InChIKey of [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate?

The InChIKey is LUWUEPLWRMILFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O9/c1-3-20(32)28-19(14-21(33)26-10-12-38-13-11-30-22(34)8-9-23(30)35)24(36)29-25(37)27-18-6-4-17(5-7-18)15-39-16(2)31/h4-9,19H,3,10-15H2,1-2H3,(H,26,33)(H,28,32)(H2,27,29,36,37).

What are the key properties of [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate?

[4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate has a molecular weight of 545.55 g/mol, XLogP of -0.26, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxo-2-(propanoylamino)butanoyl]carbamoylamino]phenyl]methyl acetate is sourced from PubChem (CID 59481932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).