2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid

C63H68N4O9S — CID 137240824

IUPAC2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid
SMILESCCCCCCCc1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccccc2CC(CC)(CCCC)C(CCC)(CCC)CN2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccccc4S(=O)(=O)O)C5=O)cc3C2=O)c1
InChIInChI=1S/C63H68N4O9S/c1-6-11-13-14-15-21-40-22-20-24-43(35-40)54-52-53(57(69)64-54)55(65-56(52)68)45-25-17-16-23-44(45)38-62(10-5,34-12-7-2)63(32-8-3,33-9-4)39-66-58(70)46-30-28-41(36-48(46)59(66)71)42-29-31-47-49(37-42)61(73)67(60(47)72)50-26-18-19-27-51(50)77(74,75)76/h16-20,22-31,35-37,64,69H,6-15,21,32-34,38-39H2,1-5H3,(H,74,75,76)
InChIKeyAYSRNLHBBDURCF-UHFFFAOYSA-N
MW1057.32 g/mol
LogP13.62
Rot. Bonds24

About 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid

2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid (PubChem CID 137240824) has the molecular formula C63H68N4O9S and a molecular weight of 1057.32 g/mol. Its IUPAC name is 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid
PubChem CID137240824
Molecular FormulaC63H68N4O9S
Molecular Weight1057.32 g/mol
Exact Mass1056.47
IUPAC Name2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid
SMILESCCCCCCCc1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccccc2CC(CC)(CCCC)C(CCC)(CCC)CN2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccccc4S(=O)(=O)O)C5=O)cc3C2=O)c1
InChIInChI=1S/C63H68N4O9S/c1-6-11-13-14-15-21-40-22-20-24-43(35-40)54-52-53(57(69)64-54)55(65-56(52)68)45-25-17-16-23-44(45)38-62(10-5,34-12-7-2)63(32-8-3,33-9-4)39-66-58(70)46-30-28-41(36-48(46)59(66)71)42-29-31-47-49(37-42)61(73)67(60(47)72)50-26-18-19-27-51(50)77(74,75)76/h16-20,22-31,35-37,64,69H,6-15,21,32-34,38-39H2,1-5H3,(H,74,75,76)
InChIKeyAYSRNLHBBDURCF-UHFFFAOYSA-N
XLogP13.62
TPSA194.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.32
LogP ≤ 513.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid?
The IUPAC name of 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid (CID 137240824) is 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid?
The canonical SMILES for 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid is CCCCCCCc1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccccc2CC(CC)(CCCC)C(CCC)(CCC)CN2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccccc4S(=O)(=O)O)C5=O)cc3C2=O)c1.
What is the InChIKey of 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid?
The InChIKey is AYSRNLHBBDURCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68N4O9S/c1-6-11-13-14-15-21-40-22-20-24-43(35-40)54-52-53(57(69)64-54)55(65-56(52)68)45-25-17-16-23-44(45)38-62(10-5,34-12-7-2)63(32-8-3,33-9-4)39-66-58(70)46-30-28-41(36-48(46)59(66)71)42-29-31-47-49(37-42)61(73)67(60(47)72)50-26-18-19-27-51(50)77(74,75)76/h16-20,22-31,35-37,64,69H,6-15,21,32-34,38-39H2,1-5H3,(H,74,75,76).
What are the key properties of 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid?
2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid has a molecular weight of 1057.32 g/mol, XLogP of 13.62, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-ethyl-3-[[2-[1-(3-heptylphenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2,2-dipropylheptyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 137240824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).