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

C30H40N6O8 — CID 168832876

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

tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]carbamate (PubChem CID 168832876) has the molecular formula C30H40N6O8 and a molecular weight of 612.68 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]carbamate
• PubChem CID: 168832876
• Molecular Formula: C30H40N6O8
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.29
• IUPAC Name: tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C30H40N6O8/c1-30(2,3)44-29(40)35(14-16-42-18-20-43-19-17-41-15-12-32-34-31)13-5-4-7-22-8-6-9-23-24(22)21-36(28(23)39)25-10-11-26(37)33-27(25)38/h6,8-9,25H,5,10-21H2,1-3H3,(H,33,37,38)
• InChIKey: WHITXMXPAAUAIY-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 172.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]carbamate (CID 168832876) is tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]carbamate.

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

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

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

The InChIKey is WHITXMXPAAUAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O8/c1-30(2,3)44-29(40)35(14-16-42-18-20-43-19-17-41-15-12-32-34-31)13-5-4-7-22-8-6-9-23-24(22)21-36(28(23)39)25-10-11-26(37)33-27(25)38/h6,8-9,25H,5,10-21H2,1-3H3,(H,33,37,38).

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

tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]carbamate has a molecular weight of 612.68 g/mol, XLogP of 2.79, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 168832876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).