diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate

C81H96F12N4O10 — CID 89372522

About diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate

diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate (PubChem CID 89372522) has the molecular formula C81H96F12N4O10 and a molecular weight of 1513.65 g/mol. Its IUPAC name is diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate
• PubChem CID: 89372522
• Molecular Formula: C81H96F12N4O10
• Molecular Weight: 1513.65 g/mol
• Exact Mass: 1512.69
• IUPAC Name: diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate
• SMILES: CCCC(C)(CC)NC(=O)c1cc(C(=O)OCC)c(C(=O)NC(C)(CCC)C(CC)(CC)c2ccc(-c3ccc(C(CC)(CC)C(CC)(CCC)N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C(C)(CC)CC)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C(=O)OCC
• InChI: InChI=1S/C81H96F12N4O10/c1-17-38-71(14,20-4)94-63(98)55-45-60(70(105)107-29-13)56(46-59(55)69(104)106-28-12)64(99)95-73(16,39-18-2)74(23-7,24-8)47-30-34-51(61(43-47)78(82,83)84)52-35-31-48(44-62(52)79(85,86)87)75(25-9,26-10)76(27-11,40-19-3)97-66(101)54-37-33-50(42-58(54)68(97)103)77(80(88,89)90,81(91,92)93)49-32-36-53-57(41-49)67(102)96(65(53)100)72(15,21-5)22-6/h30-37,41-46H,17-29,38-40H2,1-16H3,(H,94,98)(H,95,99)
• InChIKey: PNRTWWBSRWWJSP-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 185.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1513.65
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate?

The IUPAC name of diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate (CID 89372522) is diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate.

What is the SMILES notation for diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate?

The canonical SMILES for diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate is CCCC(C)(CC)NC(=O)c1cc(C(=O)OCC)c(C(=O)NC(C)(CCC)C(CC)(CC)c2ccc(-c3ccc(C(CC)(CC)C(CC)(CCC)N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C(C)(CC)CC)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C(=O)OCC.

What is the InChIKey of diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate?

The InChIKey is PNRTWWBSRWWJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H96F12N4O10/c1-17-38-71(14,20-4)94-63(98)55-45-60(70(105)107-29-13)56(46-59(55)69(104)106-28-12)64(99)95-73(16,39-18-2)74(23-7,24-8)47-30-34-51(61(43-47)78(82,83)84)52-35-31-48(44-62(52)79(85,86)87)75(25-9,26-10)76(27-11,40-19-3)97-66(101)54-37-33-50(42-58(54)68(97)103)77(80(88,89)90,81(91,92)93)49-32-36-53-57(41-49)67(102)96(65(53)100)72(15,21-5)22-6/h30-37,41-46H,17-29,38-40H2,1-16H3,(H,94,98)(H,95,99).

What are the key properties of diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate?

diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate has a molecular weight of 1513.65 g/mol, XLogP of 20.38, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[3-[4-[4-[3,4-diethyl-4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]heptan-3-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-ethyl-4-methylheptan-4-yl]carbamoyl]-5-(3-methylhexan-3-ylcarbamoyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 89372522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).