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

C28H38N4O7 — CID 159443889

About tert-butyl N-[2-[2-(2-aminoethoxy)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-aminoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate (PubChem CID 159443889) has the molecular formula C28H38N4O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-aminoethoxy)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-aminoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate
• PubChem CID: 159443889
• Molecular Formula: C28H38N4O7
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.27
• IUPAC Name: tert-butyl N-[2-[2-(2-aminoethoxy)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
• InChI: InChI=1S/C28H38N4O7/c1-28(2,3)39-27(36)31(13-15-38-17-16-37-14-11-29)12-5-4-6-20-7-8-22-21(18-20)19-32(26(22)35)23-9-10-24(33)30-25(23)34/h7-8,18,23H,5,9-17,19,29H2,1-3H3,(H,30,33,34)
• InChIKey: LSNADQWQMOAMBM-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 140.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[2-(2-aminoethoxy)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-aminoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate (CID 159443889) is tert-butyl N-[2-[2-(2-aminoethoxy)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-aminoethoxy)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-aminoethoxy)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.

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

The InChIKey is LSNADQWQMOAMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O7/c1-28(2,3)39-27(36)31(13-15-38-17-16-37-14-11-29)12-5-4-6-20-7-8-22-21(18-20)19-32(26(22)35)23-9-10-24(33)30-25(23)34/h7-8,18,23H,5,9-17,19,29H2,1-3H3,(H,30,33,34).

What are the key properties of tert-butyl N-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 542.63 g/mol, XLogP of 1.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(2-aminoethoxy)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 159443889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).