tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate

C30H41N3O9 — CID 160997619

About tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 160997619) has the molecular formula C30H41N3O9 and a molecular weight of 587.67 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 160997619
• Molecular Formula: C30H41N3O9
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.28
• IUPAC Name: tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCOCCOCCOCCO
• InChI: InChI=1S/C30H41N3O9/c1-30(2,3)42-29(38)32(13-15-39-17-19-41-20-18-40-16-14-34)12-5-4-7-22-8-6-9-23-24(22)21-33(28(23)37)25-10-11-26(35)31-27(25)36/h6,8-9,25,34H,5,10-21H2,1-3H3,(H,31,35,36)
• InChIKey: TVLMRQWHIYEWKH-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate (CID 160997619) is tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)N(CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCOCCOCCOCCO.

What is the InChIKey of tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is TVLMRQWHIYEWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O9/c1-30(2,3)42-29(38)32(13-15-39-17-19-41-20-18-40-16-14-34)12-5-4-7-22-8-6-9-23-24(22)21-33(28(23)37)25-10-11-26(35)31-27(25)36/h6,8-9,25,34H,5,10-21H2,1-3H3,(H,31,35,36).

What are the key properties of tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 587.67 g/mol, XLogP of 1.47, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 160997619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).