2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C38H43FN8O8S — CID 146616179

About 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 146616179) has the molecular formula C38H43FN8O8S and a molecular weight of 790.88 g/mol. Its IUPAC name is 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 146616179
• Molecular Formula: C38H43FN8O8S
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.29
• IUPAC Name: 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC2(CCN(CCOCCOCCOCCn3cc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)nn3)CC2)C(=O)N1
• InChI: InChI=1S/C38H43FN8O8S/c39-27-3-4-31(48)29(22-27)33(34(50)42-37-40-9-20-56-37)47-23-26-2-1-25(21-28(26)35(47)51)30-24-46(44-43-30)13-15-54-17-19-55-18-16-53-14-12-45-10-7-38(8-11-45)6-5-32(49)41-36(38)52/h1-4,9,20-22,24,33,48H,5-8,10-19,23H2,(H,40,42,50)(H,41,49,52)
• InChIKey: PTASXIWFZNXNST-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 190.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 146616179) is 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC2(CCN(CCOCCOCCOCCn3cc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)nn3)CC2)C(=O)N1.

What is the InChIKey of 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is PTASXIWFZNXNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN8O8S/c39-27-3-4-31(48)29(22-27)33(34(50)42-37-40-9-20-56-37)47-23-26-2-1-25(21-28(26)35(47)51)30-24-46(44-43-30)13-15-54-17-19-55-18-16-53-14-12-45-10-7-38(8-11-45)6-5-32(49)41-36(38)52/h1-4,9,20-22,24,33,48H,5-8,10-19,23H2,(H,40,42,50)(H,41,49,52).

What are the key properties of 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 790.88 g/mol, XLogP of 3.15, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[2-[2-[2-[2-(1,3-dioxo-2,9-diazaspiro[5.5]undecan-9-yl)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 146616179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).