2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C48H54FN9O8S — CID 135157078

IUPAC2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(C5CCN(CCCOCCCCNc6cccc7c6C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H54FN9O8S/c49-31-7-11-39(59)36(27-31)42(44(62)53-48-51-16-26-67-48)57-29-30-5-3-6-37(41(30)47(57)65)50-15-1-2-24-66-25-4-17-54-18-13-32(14-19-54)55-20-22-56(23-21-55)33-8-9-34-35(28-33)46(64)58(45(34)63)38-10-12-40(60)52-43(38)61/h3,5-9,11,16,26-28,32,38,42,50,59H,1-2,4,10,12-15,17-25,29H2,(H,51,53,62)(H,52,60,61)
InChIKeyYRXZDNMSSGLJGA-UHFFFAOYSA-N
MW936.08 g/mol
LogP4.61
Rot. Bonds17

About 2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 135157078) has the molecular formula C48H54FN9O8S and a molecular weight of 936.08 g/mol. Its IUPAC name is 2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID135157078
Molecular FormulaC48H54FN9O8S
Molecular Weight936.08 g/mol
Exact Mass935.38
IUPAC Name2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(C5CCN(CCCOCCCCNc6cccc7c6C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H54FN9O8S/c49-31-7-11-39(59)36(27-31)42(44(62)53-48-51-16-26-67-48)57-29-30-5-3-6-37(41(30)47(57)65)50-15-1-2-24-66-25-4-17-54-18-13-32(14-19-54)55-20-22-56(23-21-55)33-8-9-34-35(28-33)46(64)58(45(34)63)38-10-12-40(60)52-43(38)61/h3,5-9,11,16,26-28,32,38,42,50,59H,1-2,4,10,12-15,17-25,29H2,(H,51,53,62)(H,52,60,61)
InChIKeyYRXZDNMSSGLJGA-UHFFFAOYSA-N
XLogP4.61
TPSA197.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.08
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze 2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-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-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 135157078) is 2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-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-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3ccc(N4CCN(C5CCN(CCCOCCCCNc6cccc7c6C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is YRXZDNMSSGLJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54FN9O8S/c49-31-7-11-39(59)36(27-31)42(44(62)53-48-51-16-26-67-48)57-29-30-5-3-6-37(41(30)47(57)65)50-15-1-2-24-66-25-4-17-54-18-13-32(14-19-54)55-20-22-56(23-21-55)33-8-9-34-35(28-33)46(64)58(45(34)63)38-10-12-40(60)52-43(38)61/h3,5-9,11,16,26-28,32,38,42,50,59H,1-2,4,10,12-15,17-25,29H2,(H,51,53,62)(H,52,60,61).
What are the key properties of 2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 936.08 g/mol, XLogP of 4.61, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135157078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).