[4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate

C76H67N5O11 — CID 59609443

IUPAC[4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate
SMILESCC1=CC(C2CC(=O)N(C)C2=O)CC2C(=O)N(c3cccc(-c4cc(C(=O)Nc5ccc(OC(=O)c6cc(C)c(C)c(C)c6)cc5)cc(-c5cccc(N6C(=O)CC(C7C=C(C)C8C(=O)N(c9ccc(Cc%10ccc(C)cc%10)cc9)C(=O)C8C7)C6=O)c5)c4)c3)C(=O)C12
InChIInChI=1S/C76H67N5O11/c1-40-14-16-46(17-15-40)30-47-18-22-57(23-19-47)80-72(87)63-37-53(29-44(5)67(63)74(80)89)62-39-66(83)79(71(62)86)58-12-8-10-48(34-58)50-31-51(33-54(32-50)69(84)77-56-20-24-60(25-21-56)92-76(91)55-26-41(2)45(6)42(3)27-55)49-11-9-13-59(35-49)81-73(88)64-36-52(28-43(4)68(64)75(81)90)61-38-65(82)78(7)70(61)85/h8-29,31-35,52-53,61-64,67-68H,30,36-39H2,1-7H3,(H,77,84)
InChIKeyFXBGXXZLBOLHFZ-UHFFFAOYSA-N
MW1226.40 g/mol
LogP12.04
Rot. Bonds13

About [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate

[4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate (PubChem CID 59609443) has the molecular formula C76H67N5O11 and a molecular weight of 1226.40 g/mol. Its IUPAC name is [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate.

Molecular Properties

Compound Name[4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate
PubChem CID59609443
Molecular FormulaC76H67N5O11
Molecular Weight1226.40 g/mol
Exact Mass1225.48
IUPAC Name[4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate
SMILESCC1=CC(C2CC(=O)N(C)C2=O)CC2C(=O)N(c3cccc(-c4cc(C(=O)Nc5ccc(OC(=O)c6cc(C)c(C)c(C)c6)cc5)cc(-c5cccc(N6C(=O)CC(C7C=C(C)C8C(=O)N(c9ccc(Cc%10ccc(C)cc%10)cc9)C(=O)C8C7)C6=O)c5)c4)c3)C(=O)C12
InChIInChI=1S/C76H67N5O11/c1-40-14-16-46(17-15-40)30-47-18-22-57(23-19-47)80-72(87)63-37-53(29-44(5)67(63)74(80)89)62-39-66(83)79(71(62)86)58-12-8-10-48(34-58)50-31-51(33-54(32-50)69(84)77-56-20-24-60(25-21-56)92-76(91)55-26-41(2)45(6)42(3)27-55)49-11-9-13-59(35-49)81-73(88)64-36-52(28-43(4)68(64)75(81)90)61-38-65(82)78(7)70(61)85/h8-29,31-35,52-53,61-64,67-68H,30,36-39H2,1-7H3,(H,77,84)
InChIKeyFXBGXXZLBOLHFZ-UHFFFAOYSA-N
XLogP12.04
TPSA204.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.40
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate?
The IUPAC name of [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate (CID 59609443) is [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate.
What is the SMILES notation for [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate?
The canonical SMILES for [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate is CC1=CC(C2CC(=O)N(C)C2=O)CC2C(=O)N(c3cccc(-c4cc(C(=O)Nc5ccc(OC(=O)c6cc(C)c(C)c(C)c6)cc5)cc(-c5cccc(N6C(=O)CC(C7C=C(C)C8C(=O)N(c9ccc(Cc%10ccc(C)cc%10)cc9)C(=O)C8C7)C6=O)c5)c4)c3)C(=O)C12.
What is the InChIKey of [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate?
The InChIKey is FXBGXXZLBOLHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H67N5O11/c1-40-14-16-46(17-15-40)30-47-18-22-57(23-19-47)80-72(87)63-37-53(29-44(5)67(63)74(80)89)62-39-66(83)79(71(62)86)58-12-8-10-48(34-58)50-31-51(33-54(32-50)69(84)77-56-20-24-60(25-21-56)92-76(91)55-26-41(2)45(6)42(3)27-55)49-11-9-13-59(35-49)81-73(88)64-36-52(28-43(4)68(64)75(81)90)61-38-65(82)78(7)70(61)85/h8-29,31-35,52-53,61-64,67-68H,30,36-39H2,1-7H3,(H,77,84).
What are the key properties of [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate?
[4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate has a molecular weight of 1226.40 g/mol, XLogP of 12.04, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[3-[7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl]phenyl]-5-[3-[3-[7-methyl-2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-5-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]benzoyl]amino]phenyl] 3,4,5-trimethylbenzoate is sourced from PubChem (CID 59609443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).