tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate

C25H34N4O7 — CID 166714911

About tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate

tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate (PubChem CID 166714911) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate
• PubChem CID: 166714911
• Molecular Formula: C25H34N4O7
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.24
• IUPAC Name: tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate
• SMILES: CCCOCCN(CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H34N4O7/c1-5-12-35-13-11-28(24(34)36-25(2,3)4)15-21(31)26-18-8-6-7-16-17(18)14-29(23(16)33)19-9-10-20(30)27-22(19)32/h6-8,19H,5,9-15H2,1-4H3,(H,26,31)(H,27,30,32)
• InChIKey: VXIPAQZLUYVUNF-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate (CID 166714911) is tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate is CCCOCCN(CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate?

The InChIKey is VXIPAQZLUYVUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O7/c1-5-12-35-13-11-28(24(34)36-25(2,3)4)15-21(31)26-18-8-6-7-16-17(18)14-29(23(16)33)19-9-10-20(30)27-22(19)32/h6-8,19H,5,9-15H2,1-4H3,(H,26,31)(H,27,30,32).

What are the key properties of tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate?

tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate has a molecular weight of 502.57 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate is sourced from PubChem (CID 166714911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).