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

C28H39N5O6 — CID 172561898

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

tert-butyl N-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate (PubChem CID 172561898) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate
• PubChem CID: 172561898
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: tert-butyl N-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCN1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)C(C)(C)C
• InChI: InChI=1S/C28H39N5O6/c1-27(2,3)32(26(38)39-28(4,5)6)17-14-30-12-15-31(16-13-30)19-9-7-8-18-22(19)25(37)33(24(18)36)20-10-11-21(34)29-23(20)35/h7-9,20H,10-17H2,1-6H3,(H,29,34,35)
• InChIKey: UHLUEXRXXSPPFB-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
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-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate (CID 172561898) is tert-butyl N-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCN1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)C(C)(C)C.

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

The InChIKey is UHLUEXRXXSPPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-27(2,3)32(26(38)39-28(4,5)6)17-14-30-12-15-31(16-13-30)19-9-7-8-18-22(19)25(37)33(24(18)36)20-10-11-21(34)29-23(20)35/h7-9,20H,10-17H2,1-6H3,(H,29,34,35).

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

tert-butyl N-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 541.65 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-tert-butyl-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 172561898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).