tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate

C34H43FN6O6S — CID 164557523

About tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate (PubChem CID 164557523) has the molecular formula C34H43FN6O6S and a molecular weight of 682.82 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate
• PubChem CID: 164557523
• Molecular Formula: C34H43FN6O6S
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.29
• IUPAC Name: tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(S(=O)c2cccc(CN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)c2)CC1
• InChI: InChI=1S/C34H43FN6O6S/c1-34(2,3)47-33(45)36-24-9-11-40(12-10-24)48(46)25-6-4-5-22(17-25)20-38-13-15-39(16-14-38)29-18-23-21-41(32(44)26(23)19-27(29)35)28-7-8-30(42)37-31(28)43/h4-6,17-19,24,28H,7-16,20-21H2,1-3H3,(H,36,45)(H,37,42,43)
• InChIKey: PZNONZVPZUSSIH-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate (CID 164557523) is tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)c2cccc(CN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)c2)CC1.

What is the InChIKey of tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate?

The InChIKey is PZNONZVPZUSSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN6O6S/c1-34(2,3)47-33(45)36-24-9-11-40(12-10-24)48(46)25-6-4-5-22(17-25)20-38-13-15-39(16-14-38)29-18-23-21-41(32(44)26(23)19-27(29)35)28-7-8-30(42)37-31(28)43/h4-6,17-19,24,28H,7-16,20-21H2,1-3H3,(H,36,45)(H,37,42,43).

What are the key properties of tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate has a molecular weight of 682.82 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfinylpiperidin-4-yl]carbamate is sourced from PubChem (CID 164557523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).