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

C31H42N6O9 — CID 162489446

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

tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]carbamate (PubChem CID 162489446) has the molecular formula C31H42N6O9 and a molecular weight of 642.71 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]carbamate
• PubChem CID: 162489446
• Molecular Formula: C31H42N6O9
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.30
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCOCCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C31H42N6O9/c1-31(2,3)46-30(41)36(13-15-43-17-19-45-21-20-44-18-16-42-14-11-33-35-32)12-5-7-23-6-4-8-24-25(23)22-37(29(24)40)26-9-10-27(38)34-28(26)39/h4,6,8,26H,9-22H2,1-3H3,(H,34,38,39)
• InChIKey: PMKSAGHQADHVMB-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 181.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]carbamate (CID 162489446) is tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]carbamate.

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

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

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

The InChIKey is PMKSAGHQADHVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O9/c1-31(2,3)46-30(41)36(13-15-43-17-19-45-21-20-44-18-16-42-14-11-33-35-32)12-5-7-23-6-4-8-24-25(23)22-37(29(24)40)26-9-10-27(38)34-28(26)39/h4,6,8,26H,9-22H2,1-3H3,(H,34,38,39).

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

tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]carbamate has a molecular weight of 642.71 g/mol, XLogP of 2.41, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 162489446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).