[4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate

C24H24BrN3O7 — CID 108929824

About [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate

[4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108929824) has the molecular formula C24H24BrN3O7 and a molecular weight of 546.37 g/mol. Its IUPAC name is [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

• Compound Name: [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate
• PubChem CID: 108929824
• Molecular Formula: C24H24BrN3O7
• Molecular Weight: 546.37 g/mol
• Exact Mass: 545.08
• IUPAC Name: [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate
• SMILES: CCOC(=O)Oc1ccc(C(=O)NCCNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
• InChI: InChI=1S/C24H24BrN3O7/c1-2-34-24(33)35-17-8-5-15(6-9-17)21(30)27-12-11-26-20(29)4-3-13-28-22(31)18-10-7-16(25)14-19(18)23(28)32/h5-10,14H,2-4,11-13H2,1H3,(H,26,29)(H,27,30)
• InChIKey: BBKRNTBLJIREQK-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.37
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate?

The IUPAC name of [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate (CID 108929824) is [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate.

What is the SMILES notation for [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate?

The canonical SMILES for [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCCNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1.

What is the InChIKey of [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate?

The InChIKey is BBKRNTBLJIREQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O7/c1-2-34-24(33)35-17-8-5-15(6-9-17)21(30)27-12-11-26-20(29)4-3-13-28-22(31)18-10-7-16(25)14-19(18)23(28)32/h5-10,14H,2-4,11-13H2,1H3,(H,26,29)(H,27,30).

What are the key properties of [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate?

[4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 546.37 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).