N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide

C54H66F2N4O12 — CID 146587254

IUPACN-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CC(F)(F)C(=O)NC2=O)C3=O)c1
InChIInChI=1S/C54H66F2N4O12/c1-6-53(2,3)47(63)51(67)59-27-13-11-20-39(59)41(61)31-36(24-22-34-23-25-42(69-4)44(29-34)70-5)35-17-15-18-37(30-35)72-33-45(62)57-26-12-9-7-8-10-14-28-71-43-21-16-19-38-46(43)50(66)60(49(38)65)40-32-54(55,56)52(68)58-48(40)64/h15-19,21,23,25,29-30,36,39-40H,6-14,20,22,24,26-28,31-33H2,1-5H3,(H,57,62)(H,58,64,68)/t36-,39?,40?/m0/s1
InChIKeyUYMISQXNVDOLQO-KZUJLFFZSA-N
MW1001.13 g/mol
LogP7.33
Rot. Bonds26

About N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide

N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide (PubChem CID 146587254) has the molecular formula C54H66F2N4O12 and a molecular weight of 1001.13 g/mol. Its IUPAC name is N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide
PubChem CID146587254
Molecular FormulaC54H66F2N4O12
Molecular Weight1001.13 g/mol
Exact Mass1000.46
IUPAC NameN-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CC(F)(F)C(=O)NC2=O)C3=O)c1
InChIInChI=1S/C54H66F2N4O12/c1-6-53(2,3)47(63)51(67)59-27-13-11-20-39(59)41(61)31-36(24-22-34-23-25-42(69-4)44(29-34)70-5)35-17-15-18-37(30-35)72-33-45(62)57-26-12-9-7-8-10-14-28-71-43-21-16-19-38-46(43)50(66)60(49(38)65)40-32-54(55,56)52(68)58-48(40)64/h15-19,21,23,25,29-30,36,39-40H,6-14,20,22,24,26-28,31-33H2,1-5H3,(H,57,62)(H,58,64,68)/t36-,39?,40?/m0/s1
InChIKeyUYMISQXNVDOLQO-KZUJLFFZSA-N
XLogP7.33
TPSA204.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.13
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide?
The IUPAC name of N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide (CID 146587254) is N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide.
What is the SMILES notation for N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide?
The canonical SMILES for N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CC(F)(F)C(=O)NC2=O)C3=O)c1.
What is the InChIKey of N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide?
The InChIKey is UYMISQXNVDOLQO-KZUJLFFZSA-N. The full InChI is InChI=1S/C54H66F2N4O12/c1-6-53(2,3)47(63)51(67)59-27-13-11-20-39(59)41(61)31-36(24-22-34-23-25-42(69-4)44(29-34)70-5)35-17-15-18-37(30-35)72-33-45(62)57-26-12-9-7-8-10-14-28-71-43-21-16-19-38-46(43)50(66)60(49(38)65)40-32-54(55,56)52(68)58-48(40)64/h15-19,21,23,25,29-30,36,39-40H,6-14,20,22,24,26-28,31-33H2,1-5H3,(H,57,62)(H,58,64,68)/t36-,39?,40?/m0/s1.
What are the key properties of N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide?
N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide has a molecular weight of 1001.13 g/mol, XLogP of 7.33, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-(5,5-difluoro-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]-2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetamide is sourced from PubChem (CID 146587254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).