[(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate

C72H83F3N8O17 — CID 160954787

IUPAC[(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate
SMILESC.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(C)c(OC)c(OC)c1.O=C([O-])C(F)(F)F.[NH3+]CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C54H62N4O11.C15H16N4O4.C2HF3O2.CH4/c1-7-40(37-28-34(4)49(67-6)46(30-37)66-5)51(62)57-26-9-8-18-44(57)54(65)69-45(23-21-35-20-19-32(2)33(3)27-35)36-13-10-15-39(29-36)68-31-38(59)14-12-25-55-42-17-11-16-41-48(42)53(64)58(52(41)63)43-22-24-47(60)56-50(43)61;16-6-7-17-9-3-1-2-8-12(9)15(23)19(14(8)22)10-4-5-11(20)18-13(10)21;3-2(4,5)1(6)7;/h10-11,13,15-17,19-20,27-30,40,43-45,55H,7-9,12,14,18,21-26,31H2,1-6H3,(H,56,60,61);1-3,10,17H,4-7,16H2,(H,18,20,21);(H,6,7);1H4/t40-,43?,44-,45+;;;/m0.../s1
InChIKeyRRLXYGXRJURACQ-NTFJCECMSA-N
MW1389.49 g/mol
LogP6.34
Rot. Bonds24

About [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate

[(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate (PubChem CID 160954787) has the molecular formula C72H83F3N8O17 and a molecular weight of 1389.49 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate
PubChem CID160954787
Molecular FormulaC72H83F3N8O17
Molecular Weight1389.49 g/mol
Exact Mass1388.58
IUPAC Name[(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate
SMILESC.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(C)c(OC)c(OC)c1.O=C([O-])C(F)(F)F.[NH3+]CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C54H62N4O11.C15H16N4O4.C2HF3O2.CH4/c1-7-40(37-28-34(4)49(67-6)46(30-37)66-5)51(62)57-26-9-8-18-44(57)54(65)69-45(23-21-35-20-19-32(2)33(3)27-35)36-13-10-15-39(29-36)68-31-38(59)14-12-25-55-42-17-11-16-41-48(42)53(64)58(52(41)63)43-22-24-47(60)56-50(43)61;16-6-7-17-9-3-1-2-8-12(9)15(23)19(14(8)22)10-4-5-11(20)18-13(10)21;3-2(4,5)1(6)7;/h10-11,13,15-17,19-20,27-30,40,43-45,55H,7-9,12,14,18,21-26,31H2,1-6H3,(H,56,60,61);1-3,10,17H,4-7,16H2,(H,18,20,21);(H,6,7);1H4/t40-,43?,44-,45+;;;/m0.../s1
InChIKeyRRLXYGXRJURACQ-NTFJCECMSA-N
XLogP6.34
TPSA350.30 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.49
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate (CID 160954787) is [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate is C.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(C)c(OC)c(OC)c1.O=C([O-])C(F)(F)F.[NH3+]CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate?
The InChIKey is RRLXYGXRJURACQ-NTFJCECMSA-N. The full InChI is InChI=1S/C54H62N4O11.C15H16N4O4.C2HF3O2.CH4/c1-7-40(37-28-34(4)49(67-6)46(30-37)66-5)51(62)57-26-9-8-18-44(57)54(65)69-45(23-21-35-20-19-32(2)33(3)27-35)36-13-10-15-39(29-36)68-31-38(59)14-12-25-55-42-17-11-16-41-48(42)53(64)58(52(41)63)43-22-24-47(60)56-50(43)61;16-6-7-17-9-3-1-2-8-12(9)15(23)19(14(8)22)10-4-5-11(20)18-13(10)21;3-2(4,5)1(6)7;/h10-11,13,15-17,19-20,27-30,40,43-45,55H,7-9,12,14,18,21-26,31H2,1-6H3,(H,56,60,61);1-3,10,17H,4-7,16H2,(H,18,20,21);(H,6,7);1H4/t40-,43?,44-,45+;;;/m0.../s1.
What are the key properties of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate?
[(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate has a molecular weight of 1389.49 g/mol, XLogP of 6.34, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylazanium;methane;2,2,2-trifluoroacetate is sourced from PubChem (CID 160954787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).