[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C24H26N2O5 — CID 7184856

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NC1CCCC1
InChIInChI=1S/C24H26N2O5/c1-15(22(28)25-17-9-2-3-10-17)31-20(27)13-6-14-26-23(29)18-11-4-7-16-8-5-12-19(21(16)18)24(26)30/h4-5,7-8,11-12,15,17H,2-3,6,9-10,13-14H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyIXFRSHZVPMMYJY-HNNXBMFYSA-N
MW422.48 g/mol
LogP3.21
Rot. Bonds7

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 7184856) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID7184856
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NC1CCCC1
InChIInChI=1S/C24H26N2O5/c1-15(22(28)25-17-9-2-3-10-17)31-20(27)13-6-14-26-23(29)18-11-4-7-16-8-5-12-19(21(16)18)24(26)30/h4-5,7-8,11-12,15,17H,2-3,6,9-10,13-14H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyIXFRSHZVPMMYJY-HNNXBMFYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 46666262
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7242381
[(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
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
CID 27929428
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671735
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3944520
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
CID 132619009
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951287
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 7184856) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is C[C@H](OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is IXFRSHZVPMMYJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15(22(28)25-17-9-2-3-10-17)31-20(27)13-6-14-26-23(29)18-11-4-7-16-8-5-12-19(21(16)18)24(26)30/h4-5,7-8,11-12,15,17H,2-3,6,9-10,13-14H2,1H3,(H,25,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 422.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 7184856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).