[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

C25H21N3O6 — CID 55305376

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCC(C)C(OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C(=O)NC(N)=O
InChIInChI=1S/C25H21N3O6/c1-13(2)20(21(29)27-25(26)33)34-24(32)15-9-11-16(12-10-15)28-22(30)17-7-3-5-14-6-4-8-18(19(14)17)23(28)31/h3-13,20H,1-2H3,(H3,26,27,29,33)
InChIKeyGOXGJGDYQWNZFB-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.02
Rot. Bonds5

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 55305376) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID55305376
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCC(C)C(OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C(=O)NC(N)=O
InChIInChI=1S/C25H21N3O6/c1-13(2)20(21(29)27-25(26)33)34-24(32)15-9-11-16(12-10-15)28-22(30)17-7-3-5-14-6-4-8-18(19(14)17)23(28)31/h3-13,20H,1-2H3,(H3,26,27,29,33)
InChIKeyGOXGJGDYQWNZFB-UHFFFAOYSA-N
XLogP3.02
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 55305376) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is CC(C)C(OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is GOXGJGDYQWNZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-13(2)20(21(29)27-25(26)33)34-24(32)15-9-11-16(12-10-15)28-22(30)17-7-3-5-14-6-4-8-18(19(14)17)23(28)31/h3-13,20H,1-2H3,(H3,26,27,29,33).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 459.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 55305376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).