[4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid

C47H53BN6O7 — CID 165407097

About [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid

[4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (PubChem CID 165407097) has the molecular formula C47H53BN6O7 and a molecular weight of 824.79 g/mol. Its IUPAC name is [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
• PubChem CID: 165407097
• Molecular Formula: C47H53BN6O7
• Molecular Weight: 824.79 g/mol
• Exact Mass: 824.41
• IUPAC Name: [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
• SMILES: CC/C(=C(\c1ccc(OCCN2CCN(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccc(B(O)O)cc1)c1ccccc1
• InChI: InChI=1S/C47H53BN6O7/c1-2-39(33-6-4-3-5-7-33)44(34-8-12-36(13-9-34)48(59)60)35-10-15-38(16-11-35)61-31-30-52-24-22-50(23-25-52)20-21-51-26-28-53(29-27-51)37-14-17-40-41(32-37)47(58)54(46(40)57)42-18-19-43(55)49-45(42)56/h3-17,32,42,59-60H,2,18-31H2,1H3,(H,49,55,56)/b44-39+
• InChIKey: DVZFOHANAUXKCR-KTLUUWRGSA-N
• XLogP: 2.96
• TPSA: 146.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.79
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid?

The IUPAC name of [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (CID 165407097) is [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid.

What is the SMILES notation for [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid?

The canonical SMILES for [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is CC/C(=C(\c1ccc(OCCN2CCN(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccc(B(O)O)cc1)c1ccccc1.

What is the InChIKey of [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid?

The InChIKey is DVZFOHANAUXKCR-KTLUUWRGSA-N. The full InChI is InChI=1S/C47H53BN6O7/c1-2-39(33-6-4-3-5-7-33)44(34-8-12-36(13-9-34)48(59)60)35-10-15-38(16-11-35)61-31-30-52-24-22-50(23-25-52)20-21-51-26-28-53(29-27-51)37-14-17-40-41(32-37)47(58)54(46(40)57)42-18-19-43(55)49-45(42)56/h3-17,32,42,59-60H,2,18-31H2,1H3,(H,49,55,56)/b44-39+.

What are the key properties of [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid?

[4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid has a molecular weight of 824.79 g/mol, XLogP of 2.96, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-1-[4-[2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is sourced from PubChem (CID 165407097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).