tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate

C25H31N3O8 — CID 166007652

About tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate

tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate (PubChem CID 166007652) has the molecular formula C25H31N3O8 and a molecular weight of 501.54 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate
• PubChem CID: 166007652
• Molecular Formula: C25H31N3O8
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.21
• IUPAC Name: tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate
• SMILES: CC(C)(C)OC(=O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C25H31N3O8/c1-25(2,3)36-20(31)12-13-26-18(29)9-4-5-14-35-17-8-6-7-15-21(17)24(34)28(23(15)33)16-10-11-19(30)27-22(16)32/h6-8,16H,4-5,9-14H2,1-3H3,(H,26,29)(H,27,30,32)
• InChIKey: UFNYNIRVIPOIAX-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	1.48
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate?

The IUPAC name of tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate (CID 166007652) is tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate is CC(C)(C)OC(=O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate?

The InChIKey is UFNYNIRVIPOIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8/c1-25(2,3)36-20(31)12-13-26-18(29)9-4-5-14-35-17-8-6-7-15-21(17)24(34)28(23(15)33)16-10-11-19(30)27-22(16)32/h6-8,16H,4-5,9-14H2,1-3H3,(H,26,29)(H,27,30,32).

What are the key properties of tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate?

tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate has a molecular weight of 501.54 g/mol, XLogP of 1.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate is sourced from PubChem (CID 166007652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).