tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate

C29H38N4O7 — CID 163268608

About tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 163268608) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 163268608
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCN(CCCC=O)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C29H38N4O7/c1-29(2,3)40-28(39)32-16-12-19(13-17-32)11-15-31(14-4-5-18-34)21-8-6-7-20-24(21)27(38)33(26(20)37)22-9-10-23(35)30-25(22)36/h6-8,18-19,22H,4-5,9-17H2,1-3H3,(H,30,35,36)
• InChIKey: XJBNGIVBSDABBG-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 133.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate (CID 163268608) is tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN(CCCC=O)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate?

The InChIKey is XJBNGIVBSDABBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-29(2,3)40-28(39)32-16-12-19(13-17-32)11-15-31(14-4-5-18-34)21-8-6-7-20-24(21)27(38)33(26(20)37)22-9-10-23(35)30-25(22)36/h6-8,18-19,22H,4-5,9-17H2,1-3H3,(H,30,35,36).

What are the key properties of tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 554.64 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(4-oxobutyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 163268608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).