3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H27N3O5S — CID 7609770

IUPAC3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O5S/c1-13-10-16(14(2)23(13)15-6-9-29(27,28)12-15)17(24)11-22-18(25)20(21-19(22)26)7-4-3-5-8-20/h10,15H,3-9,11-12H2,1-2H3,(H,21,26)/t15-/m1/s1
InChIKeyOHVOSVQOABUFND-OAHLLOKOSA-N
MW421.52 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 7609770) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID7609770
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O5S/c1-13-10-16(14(2)23(13)15-6-9-29(27,28)12-15)17(24)11-22-18(25)20(21-19(22)26)7-4-3-5-8-20/h10,15H,3-9,11-12H2,1-2H3,(H,21,26)/t15-/m1/s1
InChIKeyOHVOSVQOABUFND-OAHLLOKOSA-N
XLogP1.90
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 2622817
(5R)-5-cyclopropyl-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 40819991
(4S)-3'-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41048023
(5S)-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
CID 41271458
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
2-cyclohexylsulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60588607
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 18093885
(4S)-3'-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 2527015
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 41155916
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51193171

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 7609770) is 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is OHVOSVQOABUFND-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-13-10-16(14(2)23(13)15-6-9-29(27,28)12-15)17(24)11-22-18(25)20(21-19(22)26)7-4-3-5-8-20/h10,15H,3-9,11-12H2,1-2H3,(H,21,26)/t15-/m1/s1.
What are the key properties of 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 421.52 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 7609770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).