[5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate

C25H30N2O9 — CID 145416672

About [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate

[5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate (PubChem CID 145416672) has the molecular formula C25H30N2O9 and a molecular weight of 502.52 g/mol. Its IUPAC name is [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate.

Molecular Properties

• Compound Name: [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate
• PubChem CID: 145416672
• Molecular Formula: C25H30N2O9
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.20
• IUPAC Name: [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate
• SMILES: O=COCc1cc(CCCCNC(=O)CCN2C(=O)C=CC2=O)ccc1OC1CC(O)CC(C=O)O1
• InChI: InChI=1S/C25H30N2O9/c28-14-20-12-19(30)13-25(35-20)36-21-5-4-17(11-18(21)15-34-16-29)3-1-2-9-26-22(31)8-10-27-23(32)6-7-24(27)33/h4-7,11,14,16,19-20,25,30H,1-3,8-10,12-13,15H2,(H,26,31)
• InChIKey: JNUCAFURBPHMOO-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate?

The IUPAC name of [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate (CID 145416672) is [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate.

What is the SMILES notation for [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate?

The canonical SMILES for [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate is O=COCc1cc(CCCCNC(=O)CCN2C(=O)C=CC2=O)ccc1OC1CC(O)CC(C=O)O1.

What is the InChIKey of [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate?

The InChIKey is JNUCAFURBPHMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O9/c28-14-20-12-19(30)13-25(35-20)36-21-5-4-17(11-18(21)15-34-16-29)3-1-2-9-26-22(31)8-10-27-23(32)6-7-24(27)33/h4-7,11,14,16,19-20,25,30H,1-3,8-10,12-13,15H2,(H,26,31).

What are the key properties of [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate?

[5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate has a molecular weight of 502.52 g/mol, XLogP of 0.56, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate is sourced from PubChem (CID 145416672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).