[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C26H23N3O6 — CID 46666262

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C26H23N3O6/c1-16(23(31)28-26(34)27-18-10-3-2-4-11-18)35-21(30)14-7-15-29-24(32)19-12-5-8-17-9-6-13-20(22(17)19)25(29)33/h2-6,8-13,16H,7,14-15H2,1H3,(H2,27,28,31,34)
InChIKeyDFSQTEIGPYMRBV-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.50
Rot. Bonds7

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 46666262) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID46666262
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C26H23N3O6/c1-16(23(31)28-26(34)27-18-10-3-2-4-11-18)35-21(30)14-7-15-29-24(32)19-12-5-8-17-9-6-13-20(22(17)19)25(29)33/h2-6,8-13,16H,7,14-15H2,1H3,(H2,27,28,31,34)
InChIKeyDFSQTEIGPYMRBV-UHFFFAOYSA-N
XLogP3.50
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184856
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 25337981
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 55419154
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363151
(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 8874068
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55468328
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363053
(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16581766
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 22109874
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 46666198

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 46666262) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is CC(OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NC(=O)Nc1ccccc1.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is DFSQTEIGPYMRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-16(23(31)28-26(34)27-18-10-3-2-4-11-18)35-21(30)14-7-15-29-24(32)19-12-5-8-17-9-6-13-20(22(17)19)25(29)33/h2-6,8-13,16H,7,14-15H2,1H3,(H2,27,28,31,34).
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 473.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 46666262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).