3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

C84H57F9N6O14 — CID 58498454

About 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (PubChem CID 58498454) has the molecular formula C84H57F9N6O14 and a molecular weight of 1545.39 g/mol. Its IUPAC name is 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
• PubChem CID: 58498454
• Molecular Formula: C84H57F9N6O14
• Molecular Weight: 1545.39 g/mol
• Exact Mass: 1544.38
• IUPAC Name: 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(N2C(=O)c3ccc([C@](C)(c4ccc5c(c4)C(=O)N(c4c(C)cc(C)c(N6C(=O)c7ccc([C@](C)(c8ccc9c(c8)C(=O)N(c8c(C)cc(C)c(N%10C(=O)c%11ccc([C@](C)(c%12ccc%13c(c%12)C(=O)N(C)C%13=O)C(F)(F)F)cc%11C%10=O)c8C)C9=O)C(F)(F)F)cc7C6=O)c4C)C5=O)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C84H57F9N6O14/c1-35-24-42(78(112)113)28-49(25-35)95-68(102)51-19-13-44(30-57(51)73(95)107)80(9,83(88,89)90)46-15-21-53-59(32-46)75(109)97(70(53)104)63-37(3)27-39(5)65(41(63)7)99-72(106)55-23-17-48(34-61(55)77(99)111)81(10,84(91,92)93)47-16-22-54-60(33-47)76(110)98(71(54)105)64-38(4)26-36(2)62(40(64)6)96-69(103)52-20-14-45(31-58(52)74(96)108)79(8,82(85,86)87)43-12-18-50-56(29-43)67(101)94(11)66(50)100/h12-34H,1-11H3,(H,112,113)/t79-,80+,81-/m0/s1
• InChIKey: NEIROGISFYWEPW-UDRCBQINSA-N
• XLogP: 15.38
• TPSA: 261.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.39
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?

The IUPAC name of 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (CID 58498454) is 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.

What is the SMILES notation for 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?

The canonical SMILES for 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc([C@](C)(c4ccc5c(c4)C(=O)N(c4c(C)cc(C)c(N6C(=O)c7ccc([C@](C)(c8ccc9c(c8)C(=O)N(c8c(C)cc(C)c(N%10C(=O)c%11ccc([C@](C)(c%12ccc%13c(c%12)C(=O)N(C)C%13=O)C(F)(F)F)cc%11C%10=O)c8C)C9=O)C(F)(F)F)cc7C6=O)c4C)C5=O)C(F)(F)F)cc3C2=O)c1.

What is the InChIKey of 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?

The InChIKey is NEIROGISFYWEPW-UDRCBQINSA-N. The full InChI is InChI=1S/C84H57F9N6O14/c1-35-24-42(78(112)113)28-49(25-35)95-68(102)51-19-13-44(30-57(51)73(95)107)80(9,83(88,89)90)46-15-21-53-59(32-46)75(109)97(70(53)104)63-37(3)27-39(5)65(41(63)7)99-72(106)55-23-17-48(34-61(55)77(99)111)81(10,84(91,92)93)47-16-22-54-60(33-47)76(110)98(71(54)105)64-38(4)26-36(2)62(40(64)6)96-69(103)52-20-14-45(31-58(52)74(96)108)79(8,82(85,86)87)43-12-18-50-56(29-43)67(101)94(11)66(50)100/h12-34H,1-11H3,(H,112,113)/t79-,80+,81-/m0/s1.

What are the key properties of 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?

3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid has a molecular weight of 1545.39 g/mol, XLogP of 15.38, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is sourced from PubChem (CID 58498454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).