[2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea

C40H42N8O9 — CID 175221523

About [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea

[2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea (PubChem CID 175221523) has the molecular formula C40H42N8O9 and a molecular weight of 778.82 g/mol. Its IUPAC name is [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea
• PubChem CID: 175221523
• Molecular Formula: C40H42N8O9
• Molecular Weight: 778.82 g/mol
• Exact Mass: 778.31
• IUPAC Name: [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea
• SMILES: CC(C)(C)c1cc(-c2cc(-n3cnc4cc(OCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ccc43)ccc2NC(N)=O)no1
• InChI: InChI=1S/C40H42N8O9/c1-40(2,3)33-21-29(46-57-33)26-19-23(7-9-27(26)44-39(41)53)47-22-43-30-20-24(8-10-31(30)47)56-18-17-55-16-15-54-14-13-42-28-6-4-5-25-35(28)38(52)48(37(25)51)32-11-12-34(49)45-36(32)50/h4-10,19-22,32,42H,11-18H2,1-3H3,(H3,41,44,53)(H,45,49,50)
• InChIKey: AJRHWYUSEAFAFM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 222.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.82
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea?

The IUPAC name of [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea (CID 175221523) is [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea.

What is the SMILES notation for [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea?

The canonical SMILES for [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea is CC(C)(C)c1cc(-c2cc(-n3cnc4cc(OCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ccc43)ccc2NC(N)=O)no1.

What is the InChIKey of [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea?

The InChIKey is AJRHWYUSEAFAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O9/c1-40(2,3)33-21-29(46-57-33)26-19-23(7-9-27(26)44-39(41)53)47-22-43-30-20-24(8-10-31(30)47)56-18-17-55-16-15-54-14-13-42-28-6-4-5-25-35(28)38(52)48(37(25)51)32-11-12-34(49)45-36(32)50/h4-10,19-22,32,42H,11-18H2,1-3H3,(H3,41,44,53)(H,45,49,50).

What are the key properties of [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea?

[2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea has a molecular weight of 778.82 g/mol, XLogP of 4.39, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]phenyl]urea is sourced from PubChem (CID 175221523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).