5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione

C26H23N5O6 — CID 58042138

IUPAC5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H23N5O6/c1-25(21(33)27-23(35)29-25)12-16-5-3-15(4-6-16)9-10-26(22(34)28-24(36)30-26)14-31-13-17-7-8-18(37-2)11-19(17)20(31)32/h3-8,11H,12-14H2,1-2H3,(H2,27,29,33,35)(H2,28,30,34,36)/t25?,26-/m1/s1
InChIKeyRPIXUTROJMVGDZ-FXDYGKIASA-N
MW501.50 g/mol
LogP0.42
Rot. Bonds5

About 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione

5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 58042138) has the molecular formula C26H23N5O6 and a molecular weight of 501.50 g/mol. Its IUPAC name is 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione
PubChem CID58042138
Molecular FormulaC26H23N5O6
Molecular Weight501.50 g/mol
Exact Mass501.16
IUPAC Name5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H23N5O6/c1-25(21(33)27-23(35)29-25)12-16-5-3-15(4-6-16)9-10-26(22(34)28-24(36)30-26)14-31-13-17-7-8-18(37-2)11-19(17)20(31)32/h3-8,11H,12-14H2,1-2H3,(H2,27,29,33,35)(H2,28,30,34,36)/t25?,26-/m1/s1
InChIKeyRPIXUTROJMVGDZ-FXDYGKIASA-N
XLogP0.42
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione (CID 58042138) is 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is RPIXUTROJMVGDZ-FXDYGKIASA-N. The full InChI is InChI=1S/C26H23N5O6/c1-25(21(33)27-23(35)29-25)12-16-5-3-15(4-6-16)9-10-26(22(34)28-24(36)30-26)14-31-13-17-7-8-18(37-2)11-19(17)20(31)32/h3-8,11H,12-14H2,1-2H3,(H2,27,29,33,35)(H2,28,30,34,36)/t25?,26-/m1/s1.
What are the key properties of 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?
5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 501.50 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 58042138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).