[4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid

C45H45BN6O8S — CID 169268341

About [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid

[4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid (PubChem CID 169268341) has the molecular formula C45H45BN6O8S and a molecular weight of 840.77 g/mol. Its IUPAC name is [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid
• PubChem CID: 169268341
• Molecular Formula: C45H45BN6O8S
• Molecular Weight: 840.77 g/mol
• Exact Mass: 840.31
• IUPAC Name: [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CCCN5CCN(c6ccc(C(=O)c7c(-c8ccc(B(O)O)cc8)sc8cc(O)ccc78)cc6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H45BN6O8S/c53-33-11-13-35-38(27-33)61-42(29-2-6-30(7-3-29)46(59)60)40(35)41(55)28-4-8-31(9-5-28)50-22-18-48(19-23-50)16-1-17-49-20-24-51(25-21-49)32-10-12-34-36(26-32)45(58)52(44(34)57)37-14-15-39(54)47-43(37)56/h2-13,26-27,37,53,59-60H,1,14-25H2,(H,47,54,56)
• InChIKey: CTVXGQMLQDPDOW-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 174.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.77
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid?

The IUPAC name of [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid (CID 169268341) is [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid.

What is the SMILES notation for [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid?

The canonical SMILES for [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCCN5CCN(c6ccc(C(=O)c7c(-c8ccc(B(O)O)cc8)sc8cc(O)ccc78)cc6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid?

The InChIKey is CTVXGQMLQDPDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45BN6O8S/c53-33-11-13-35-38(27-33)61-42(29-2-6-30(7-3-29)46(59)60)40(35)41(55)28-4-8-31(9-5-28)50-22-18-48(19-23-50)16-1-17-49-20-24-51(25-21-49)32-10-12-34-36(26-32)45(58)52(44(34)57)37-14-15-39(54)47-43(37)56/h2-13,26-27,37,53,59-60H,1,14-25H2,(H,47,54,56).

What are the key properties of [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid?

[4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid has a molecular weight of 840.77 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperazin-1-yl]benzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid is sourced from PubChem (CID 169268341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).