2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide

C57H62FN7O12S — CID 153470691

IUPAC2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)CC5=O)C6=O)CC4)cc3)cc2C1=O
InChIInChI=1S/C57H62FN7O12S/c1-37-5-10-41(58)34-45(37)52(53(69)61-57-60-17-32-78-57)64-36-40-7-6-39(33-46(40)54(64)70)38-8-11-42(12-9-38)62-18-20-63(21-19-62)50(68)15-22-73-24-26-75-28-30-77-31-29-76-27-25-74-23-16-59-47-4-2-3-44-51(47)56(72)65(55(44)71)48-14-13-43(66)35-49(48)67/h2-12,17,32-34,48,52,59H,13-16,18-31,35-36H2,1H3,(H,60,61,69)
InChIKeyZDMOYPZRLPTGPG-UHFFFAOYSA-N
MW1088.22 g/mol
LogP6.11
Rot. Bonds26

About 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 153470691) has the molecular formula C57H62FN7O12S and a molecular weight of 1088.22 g/mol. Its IUPAC name is 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID153470691
Molecular FormulaC57H62FN7O12S
Molecular Weight1088.22 g/mol
Exact Mass1087.42
IUPAC Name2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)CC5=O)C6=O)CC4)cc3)cc2C1=O
InChIInChI=1S/C57H62FN7O12S/c1-37-5-10-41(58)34-45(37)52(53(69)61-57-60-17-32-78-57)64-36-40-7-6-39(33-46(40)54(64)70)38-8-11-42(12-9-38)62-18-20-63(21-19-62)50(68)15-22-73-24-26-75-28-30-77-31-29-76-27-25-74-23-16-59-47-4-2-3-44-51(47)56(72)65(55(44)71)48-14-13-43(66)35-49(48)67/h2-12,17,32-34,48,52,59H,13-16,18-31,35-36H2,1H3,(H,60,61,69)
InChIKeyZDMOYPZRLPTGPG-UHFFFAOYSA-N
XLogP6.11
TPSA215.55 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.22
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 153470691) is 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)CC5=O)C6=O)CC4)cc3)cc2C1=O.
What is the InChIKey of 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ZDMOYPZRLPTGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62FN7O12S/c1-37-5-10-41(58)34-45(37)52(53(69)61-57-60-17-32-78-57)64-36-40-7-6-39(33-46(40)54(64)70)38-8-11-42(12-9-38)62-18-20-63(21-19-62)50(68)15-22-73-24-26-75-28-30-77-31-29-76-27-25-74-23-16-59-47-4-2-3-44-51(47)56(72)65(55(44)71)48-14-13-43(66)35-49(48)67/h2-12,17,32-34,48,52,59H,13-16,18-31,35-36H2,1H3,(H,60,61,69).
What are the key properties of 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 1088.22 g/mol, XLogP of 6.11, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[3-[2-[2-[2-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 153470691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).