4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide

C22H28N2O6 — CID 54265247

IUPAC4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide
SMILESCC1(CCCC(N)=O)C(=O)C=C(CCC2=CC(=O)C(C)(CCCC(N)=O)C2=O)C1=O
InChIInChI=1S/C22H28N2O6/c1-21(9-3-5-17(23)27)15(25)11-13(19(21)29)7-8-14-12-16(26)22(2,20(14)30)10-4-6-18(24)28/h11-12H,3-10H2,1-2H3,(H2,23,27)(H2,24,28)
InChIKeyRGHJQTDQYGCFPQ-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.25
Rot. Bonds11

About 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide

4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide (PubChem CID 54265247) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide.

Molecular Properties

Compound Name4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide
PubChem CID54265247
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide
SMILESCC1(CCCC(N)=O)C(=O)C=C(CCC2=CC(=O)C(C)(CCCC(N)=O)C2=O)C1=O
InChIInChI=1S/C22H28N2O6/c1-21(9-3-5-17(23)27)15(25)11-13(19(21)29)7-8-14-12-16(26)22(2,20(14)30)10-4-6-18(24)28/h11-12H,3-10H2,1-2H3,(H2,23,27)(H2,24,28)
InChIKeyRGHJQTDQYGCFPQ-UHFFFAOYSA-N
XLogP1.25
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide?
The IUPAC name of 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide (CID 54265247) is 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide.
What is the SMILES notation for 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide?
The canonical SMILES for 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide is CC1(CCCC(N)=O)C(=O)C=C(CCC2=CC(=O)C(C)(CCCC(N)=O)C2=O)C1=O.
What is the InChIKey of 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide?
The InChIKey is RGHJQTDQYGCFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-21(9-3-5-17(23)27)15(25)11-13(19(21)29)7-8-14-12-16(26)22(2,20(14)30)10-4-6-18(24)28/h11-12H,3-10H2,1-2H3,(H2,23,27)(H2,24,28).
What are the key properties of 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide?
4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide has a molecular weight of 416.47 g/mol, XLogP of 1.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-(4-amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide is sourced from PubChem (CID 54265247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).