tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate

C26H36N4O6 — CID 175891825

About tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate

tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate (PubChem CID 175891825) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
• PubChem CID: 175891825
• Molecular Formula: C26H36N4O6
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCCNC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C26H36N4O6/c1-26(2,3)36-25(35)28-14-8-6-4-5-7-13-27-22(32)17-9-10-19-18(15-17)16-30(24(19)34)20-11-12-21(31)29-23(20)33/h9-10,15,20H,4-8,11-14,16H2,1-3H3,(H,27,32)(H,28,35)(H,29,31,33)
• InChIKey: DSFKAIXMNBWCES-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate?

The IUPAC name of tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate (CID 175891825) is tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate?

The canonical SMILES for tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCNC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate?

The InChIKey is DSFKAIXMNBWCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-26(2,3)36-25(35)28-14-8-6-4-5-7-13-27-22(32)17-9-10-19-18(15-17)16-30(24(19)34)20-11-12-21(31)29-23(20)33/h9-10,15,20H,4-8,11-14,16H2,1-3H3,(H,27,32)(H,28,35)(H,29,31,33).

What are the key properties of tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate?

tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate has a molecular weight of 500.60 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate is sourced from PubChem (CID 175891825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).