3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide

C20H34N2O4S — CID 58112364

IUPAC3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide
SMILESCCCCCCC(=O)CCCCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C20H34N2O4S/c1-3-4-5-7-10-16(23)11-8-6-9-13-21-18(24)12-14-22-19(25)15-17(27-2)20(22)26/h17H,3-15H2,1-2H3,(H,21,24)
InChIKeyMXPKYSVWCGJSSF-UHFFFAOYSA-N
MW398.57 g/mol
LogP3.08
Rot. Bonds15

About 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide

3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide (PubChem CID 58112364) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide.

Molecular Properties

Compound Name3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide
PubChem CID58112364
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide
SMILESCCCCCCC(=O)CCCCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C20H34N2O4S/c1-3-4-5-7-10-16(23)11-8-6-9-13-21-18(24)12-14-22-19(25)15-17(27-2)20(22)26/h17H,3-15H2,1-2H3,(H,21,24)
InChIKeyMXPKYSVWCGJSSF-UHFFFAOYSA-N
XLogP3.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]-N-pentylhexanamide
CID 58052221
N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide
CID 58112361
N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide
CID 58165989
3-Methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione
CID 58312233
1-(11-Oxododecyl)-3-propylsulfanylpyrrolidine-2,5-dione
CID 58413700
N-methyl-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide
CID 58520719
CID 58520721
CID 58520721
6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-pentylhexanamide
CID 58520726
6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide
CID 58520729
N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 59089558
N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 59525112
6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylhexanamide
CID 59656967

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide?
The IUPAC name of 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide (CID 58112364) is 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide.
What is the SMILES notation for 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide?
The canonical SMILES for 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide is CCCCCCC(=O)CCCCCNC(=O)CCN1C(=O)CC(SC)C1=O.
What is the InChIKey of 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide?
The InChIKey is MXPKYSVWCGJSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-3-4-5-7-10-16(23)11-8-6-9-13-21-18(24)12-14-22-19(25)15-17(27-2)20(22)26/h17H,3-15H2,1-2H3,(H,21,24).
What are the key properties of 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide?
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide has a molecular weight of 398.57 g/mol, XLogP of 3.08, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide is sourced from PubChem (CID 58112364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).