tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate

C32H47N5O9 — CID 156735785

About tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate

tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate (PubChem CID 156735785) has the molecular formula C32H47N5O9 and a molecular weight of 645.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate
• PubChem CID: 156735785
• Molecular Formula: C32H47N5O9
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.34
• IUPAC Name: tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCN1CCN(CCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C32H47N5O9/c1-32(2,3)46-27(39)9-17-43-19-15-35-11-13-36(14-12-35)16-20-45-22-21-44-18-10-33-24-6-4-5-23-28(24)31(42)37(30(23)41)25-7-8-26(38)34-29(25)40/h4-6,25,33H,7-22H2,1-3H3,(H,34,38,40)
• InChIKey: NMKRTHBUBGWDNT-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 156.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate (CID 156735785) is tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate.

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

The canonical SMILES for tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCN1CCN(CCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is NMKRTHBUBGWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O9/c1-32(2,3)46-27(39)9-17-43-19-15-35-11-13-36(14-12-35)16-20-45-22-21-44-18-10-33-24-6-4-5-23-28(24)31(42)37(30(23)41)25-7-8-26(38)34-29(25)40/h4-6,25,33H,7-22H2,1-3H3,(H,34,38,40).

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

tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate has a molecular weight of 645.75 g/mol, XLogP of 0.90, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]propanoate is sourced from PubChem (CID 156735785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).