tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate

C24H30N4O8 — CID 131999803

About tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate

tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate (PubChem CID 131999803) has the molecular formula C24H30N4O8 and a molecular weight of 502.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate
• PubChem CID: 131999803
• Molecular Formula: C24H30N4O8
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.21
• IUPAC Name: tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C24H30N4O8/c1-24(2,3)36-23(34)26-12-5-4-11-25-18(30)13-35-16-8-6-7-14-19(16)22(33)28(21(14)32)15-9-10-17(29)27-20(15)31/h6-8,15H,4-5,9-13H2,1-3H3,(H,25,30)(H,26,34)(H,27,29,31)
• InChIKey: UDUXJKKIIZAZLK-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate (CID 131999803) is tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate?

The InChIKey is UDUXJKKIIZAZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O8/c1-24(2,3)36-23(34)26-12-5-4-11-25-18(30)13-35-16-8-6-7-14-19(16)22(33)28(21(14)32)15-9-10-17(29)27-20(15)31/h6-8,15H,4-5,9-13H2,1-3H3,(H,25,30)(H,26,34)(H,27,29,31).

What are the key properties of tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate?

tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate has a molecular weight of 502.52 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate is sourced from PubChem (CID 131999803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).