(2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 156905994

IUPAC(2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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)c3cccc(NCCOCCOCCOCC#Cc4cccc5c4C(=O)N([C@@H](C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)c3C2=O)C(=O)N1
InChIInChI=1S/C41H37FN6O10S/c42-26-9-11-31(49)28(22-26)35(37(52)46-41-44-14-21-59-41)47-23-25-5-1-4-24(33(25)39(47)54)6-3-15-56-17-19-58-20-18-57-16-13-43-29-8-2-7-27-34(29)40(55)48(38(27)53)30-10-12-32(50)45-36(30)51/h1-2,4-5,7-9,11,14,21-22,30,35,43,49H,10,12-13,15-20,23H2,(H,44,46,52)(H,45,50,51)/t30?,35-/m1/s1
InChIKeyJJJVHFQHQXSNFV-MEXJTYAOSA-N
MW824.84 g/mol
LogP3.24
Rot. Bonds16

About (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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

(2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 156905994) has the molecular formula C41H37FN6O10S and a molecular weight of 824.84 g/mol. Its IUPAC name is (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 Name(2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 CID156905994
Molecular FormulaC41H37FN6O10S
Molecular Weight824.84 g/mol
Exact Mass824.23
IUPAC Name(2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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)c3cccc(NCCOCCOCCOCC#Cc4cccc5c4C(=O)N([C@@H](C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)c3C2=O)C(=O)N1
InChIInChI=1S/C41H37FN6O10S/c42-26-9-11-31(49)28(22-26)35(37(52)46-41-44-14-21-59-41)47-23-25-5-1-4-24(33(25)39(47)54)6-3-15-56-17-19-58-20-18-57-16-13-43-29-8-2-7-27-34(29)40(55)48(38(27)53)30-10-12-32(50)45-36(30)51/h1-2,4-5,7-9,11,14,21-22,30,35,43,49H,10,12-13,15-20,23H2,(H,44,46,52)(H,45,50,51)/t30?,35-/m1/s1
InChIKeyJJJVHFQHQXSNFV-MEXJTYAOSA-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 (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 156905994) is (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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)c3cccc(NCCOCCOCCOCC#Cc4cccc5c4C(=O)N([C@@H](C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)c3C2=O)C(=O)N1.
What is the InChIKey of (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 JJJVHFQHQXSNFV-MEXJTYAOSA-N. The full InChI is InChI=1S/C41H37FN6O10S/c42-26-9-11-31(49)28(22-26)35(37(52)46-41-44-14-21-59-41)47-23-25-5-1-4-24(33(25)39(47)54)6-3-15-56-17-19-58-20-18-57-16-13-43-29-8-2-7-27-34(29)40(55)48(38(27)53)30-10-12-32(50)45-36(30)51/h1-2,4-5,7-9,11,14,21-22,30,35,43,49H,10,12-13,15-20,23H2,(H,44,46,52)(H,45,50,51)/t30?,35-/m1/s1.
What are the key properties of (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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?
(2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 (2R)-2-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-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 156905994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).