3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane

C21H45N2O3PS — CID 145127902

IUPAC3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
SMILESCC.CC.CC.CCCCSC1CC(=O)N(CCC(=O)NCCP(C)C)C1=O
InChIInChI=1S/C15H27N2O3PS.3C2H6/c1-4-5-10-22-12-11-14(19)17(15(12)20)8-6-13(18)16-7-9-21(2)3;3*1-2/h12H,4-11H2,1-3H3,(H,16,18);3*1-2H3
InChIKeyFCKWTDNTYNFKIQ-UHFFFAOYSA-N
MW436.64 g/mol
LogP4.97
Rot. Bonds10

About 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane

3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane (PubChem CID 145127902) has the molecular formula C21H45N2O3PS and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane.

Molecular Properties

Compound Name3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
PubChem CID145127902
Molecular FormulaC21H45N2O3PS
Molecular Weight436.64 g/mol
Exact Mass436.29
IUPAC Name3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
SMILESCC.CC.CC.CCCCSC1CC(=O)N(CCC(=O)NCCP(C)C)C1=O
InChIInChI=1S/C15H27N2O3PS.3C2H6/c1-4-5-10-22-12-11-14(19)17(15(12)20)8-6-13(18)16-7-9-21(2)3;3*1-2/h12H,4-11H2,1-3H3,(H,16,18);3*1-2H3
InChIKeyFCKWTDNTYNFKIQ-UHFFFAOYSA-N
XLogP4.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide
CID 145127897
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
CID 59567289
N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 118362321
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423

Frequently Asked Questions

What is the IUPAC name of 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane?
The IUPAC name of 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane (CID 145127902) is 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane.
What is the SMILES notation for 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane?
The canonical SMILES for 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane is CC.CC.CC.CCCCSC1CC(=O)N(CCC(=O)NCCP(C)C)C1=O.
What is the InChIKey of 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane?
The InChIKey is FCKWTDNTYNFKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2O3PS.3C2H6/c1-4-5-10-22-12-11-14(19)17(15(12)20)8-6-13(18)16-7-9-21(2)3;3*1-2/h12H,4-11H2,1-3H3,(H,16,18);3*1-2H3.
What are the key properties of 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane?
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane has a molecular weight of 436.64 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane is sourced from PubChem (CID 145127902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).