2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C83H62F12N6O16 — CID 161252030

About 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 161252030) has the molecular formula C83H62F12N6O16 and a molecular weight of 1627.41 g/mol. Its IUPAC name is 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 161252030
• Molecular Formula: C83H62F12N6O16
• Molecular Weight: 1627.41 g/mol
• Exact Mass: 1626.40
• IUPAC Name: 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)NCCOC(=O)C(=C)C)c(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5ccc(-c7ccc(N8C(=O)c9ccc(C(C)(c%10ccc%11c(c%10)C(=O)N(C)C%11=O)C(F)(F)F)cc9C8=O)cc7C(F)(F)F)c(C)c5)C6=O)C(F)(F)F)cc4C3=O)c2)C(F)(F)F)cc1C
• InChI: InChI=1S/C83H62F12N6O16/c1-39(2)73(110)114-29-27-96-75(112)116-63-25-15-43(31-42(63)6)77(7,81(87,88)89)48-16-26-64(117-76(113)97-28-30-115-74(111)40(3)4)62(37-48)101-69(106)56-22-14-47(36-60(56)72(101)109)79(9,83(93,94)95)46-12-20-54-58(34-46)70(107)99(67(54)104)49-17-23-51(41(5)32-49)52-24-18-50(38-61(52)80(84,85)86)100-68(105)55-21-13-45(35-59(55)71(100)108)78(8,82(90,91)92)44-11-19-53-57(33-44)66(103)98(10)65(53)102/h11-26,31-38H,1,3,27-30H2,2,4-10H3,(H,96,112)(H,97,113)
• InChIKey: UZYNTGZHTZCJJI-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 278.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.41
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 161252030) is 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)NCCOC(=O)C(=C)C)c(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5ccc(-c7ccc(N8C(=O)c9ccc(C(C)(c%10ccc%11c(c%10)C(=O)N(C)C%11=O)C(F)(F)F)cc9C8=O)cc7C(F)(F)F)c(C)c5)C6=O)C(F)(F)F)cc4C3=O)c2)C(F)(F)F)cc1C.

What is the InChIKey of 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is UZYNTGZHTZCJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H62F12N6O16/c1-39(2)73(110)114-29-27-96-75(112)116-63-25-15-43(31-42(63)6)77(7,81(87,88)89)48-16-26-64(117-76(113)97-28-30-115-74(111)40(3)4)62(37-48)101-69(106)56-22-14-47(36-60(56)72(101)109)79(9,83(93,94)95)46-12-20-54-58(34-46)70(107)99(67(54)104)49-17-23-51(41(5)32-49)52-24-18-50(38-61(52)80(84,85)86)100-68(105)55-21-13-45(35-59(55)71(100)108)78(8,82(90,91)92)44-11-19-53-57(33-44)66(103)98(10)65(53)102/h11-26,31-38H,1,3,27-30H2,2,4-10H3,(H,96,112)(H,97,113).

What are the key properties of 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 1627.41 g/mol, XLogP of 15.64, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[3-[5-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 161252030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).