2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C41H37FN6O10S — CID 135157227

IUPAC2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCC#Cc4cccc5c4C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H37FN6O10S/c42-26-6-10-32(49)30(21-26)35(37(52)46-41-44-13-20-59-41)47-23-25-4-1-3-24(34(25)40(47)55)5-2-14-56-16-18-58-19-17-57-15-12-43-27-7-8-28-29(22-27)39(54)48(38(28)53)31-9-11-33(50)45-36(31)51/h1,3-4,6-8,10,13,20-22,31,35,43,49H,9,11-12,14-19,23H2,(H,44,46,52)(H,45,50,51)
InChIKeyORVFKMANZPRMTC-UHFFFAOYSA-N
MW824.84 g/mol
LogP3.24
Rot. Bonds16

About 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 135157227) has the molecular formula C41H37FN6O10S and a molecular weight of 824.84 g/mol. Its IUPAC name is 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID135157227
Molecular FormulaC41H37FN6O10S
Molecular Weight824.84 g/mol
Exact Mass824.23
IUPAC Name2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCC#Cc4cccc5c4C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H37FN6O10S/c42-26-6-10-32(49)30(21-26)35(37(52)46-41-44-13-20-59-41)47-23-25-4-1-3-24(34(25)40(47)55)5-2-14-56-16-18-58-19-17-57-15-12-43-27-7-8-28-29(22-27)39(54)48(38(28)53)31-9-11-33(50)45-36(31)51/h1,3-4,6-8,10,13,20-22,31,35,43,49H,9,11-12,14-19,23H2,(H,44,46,52)(H,45,50,51)
InChIKeyORVFKMANZPRMTC-UHFFFAOYSA-N
XLogP3.24
TPSA205.80 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.84
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 135157227) is 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-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-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCC#Cc4cccc5c4C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ORVFKMANZPRMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37FN6O10S/c42-26-6-10-32(49)30(21-26)35(37(52)46-41-44-13-20-59-41)47-23-25-4-1-3-24(34(25)40(47)55)5-2-14-56-16-18-58-19-17-57-15-12-43-27-7-8-28-29(22-27)39(54)48(38(28)53)31-9-11-33(50)45-36(31)51/h1,3-4,6-8,10,13,20-22,31,35,43,49H,9,11-12,14-19,23H2,(H,44,46,52)(H,45,50,51).
What are the key properties of 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 824.84 g/mol, XLogP of 3.24, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135157227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).