tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate

C28H36N6O7 — CID 168832849

About tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate

tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate (PubChem CID 168832849) has the molecular formula C28H36N6O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate
• PubChem CID: 168832849
• Molecular Formula: C28H36N6O7
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.26
• IUPAC Name: tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCC#Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)CCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C28H36N6O7/c1-28(2,3)41-27(38)33(13-15-40-17-16-39-14-11-30-32-29)12-5-4-6-20-7-8-22-21(18-20)19-34(26(22)37)23-9-10-24(35)31-25(23)36/h7-8,18,23H,5,9-17,19H2,1-3H3,(H,31,35,36)
• InChIKey: FCCQSVRXUVXTDD-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 163.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate (CID 168832849) is tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate is CC(C)(C)OC(=O)N(CCC#Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)CCOCCOCCN=[N+]=[N-].

What is the InChIKey of tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate?

The InChIKey is FCCQSVRXUVXTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O7/c1-28(2,3)41-27(38)33(13-15-40-17-16-39-14-11-30-32-29)12-5-4-6-20-7-8-22-21(18-20)19-34(26(22)37)23-9-10-24(35)31-25(23)36/h7-8,18,23H,5,9-17,19H2,1-3H3,(H,31,35,36).

What are the key properties of tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate?

tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate has a molecular weight of 568.63 g/mol, XLogP of 2.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 168832849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).