tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate

C28H38N6O6 — CID 167462872

About tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate

tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate (PubChem CID 167462872) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate
• PubChem CID: 167462872
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NN1CCC(CCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C28H38N6O6/c1-28(2,3)40-27(39)30-33-11-9-18(17-33)8-10-31-12-14-32(15-13-31)19-4-5-20-21(16-19)26(38)34(25(20)37)22-6-7-23(35)29-24(22)36/h4-5,16,18,22H,6-15,17H2,1-3H3,(H,30,39)(H,29,35,36)
• InChIKey: BGTHGTPLUZTBJV-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate (CID 167462872) is tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate is CC(C)(C)OC(=O)NN1CCC(CCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate?

The InChIKey is BGTHGTPLUZTBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-28(2,3)40-27(39)30-33-11-9-18(17-33)8-10-31-12-14-32(15-13-31)19-4-5-20-21(16-19)26(38)34(25(20)37)22-6-7-23(35)29-24(22)36/h4-5,16,18,22H,6-15,17H2,1-3H3,(H,30,39)(H,29,35,36).

What are the key properties of tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate?

tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate has a molecular weight of 554.65 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate is sourced from PubChem (CID 167462872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).