N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide

C21H38N2O3S — CID 139318601

IUPACN-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCC(C)CCCCCCSC1CC(=O)N(CCC(=O)NCCC(C)C)C1=O
InChIInChI=1S/C21H38N2O3S/c1-16(2)9-7-5-6-8-14-27-18-15-20(25)23(21(18)26)13-11-19(24)22-12-10-17(3)4/h16-18H,5-15H2,1-4H3,(H,22,24)
InChIKeyFMFBKFSLOADICT-UHFFFAOYSA-N
MW398.61 g/mol
LogP4.01
Rot. Bonds14

About N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide

N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide (PubChem CID 139318601) has the molecular formula C21H38N2O3S and a molecular weight of 398.61 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
PubChem CID139318601
Molecular FormulaC21H38N2O3S
Molecular Weight398.61 g/mol
Exact Mass398.26
IUPAC NameN-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCC(C)CCCCCCSC1CC(=O)N(CCC(=O)NCCC(C)C)C1=O
InChIInChI=1S/C21H38N2O3S/c1-16(2)9-7-5-6-8-14-27-18-15-20(25)23(21(18)26)13-11-19(24)22-12-10-17(3)4/h16-18H,5-15H2,1-4H3,(H,22,24)
InChIKeyFMFBKFSLOADICT-UHFFFAOYSA-N
XLogP4.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
N-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethyl]-7-methyloctanamide
CID 146319764
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide
CID 134331982
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide
CID 159284642
[1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
CID 178026723
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(4-methylpentyl)hexanamide
CID 171520139
6-[3-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(6-methylheptyl)hexanamide;(2R)-4-methyl-3-methylidene-1-(4-methylpentyldisulfanyl)pentan-2-amine;N-(7-methyl-6-oxooctyl)-3-(4-methylpentyldisulfanyl)propanamide;1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione;1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
CID 162099726
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide?
The IUPAC name of N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide (CID 139318601) is N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide?
The canonical SMILES for N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide is CC(C)CCCCCCSC1CC(=O)N(CCC(=O)NCCC(C)C)C1=O.
What is the InChIKey of N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide?
The InChIKey is FMFBKFSLOADICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O3S/c1-16(2)9-7-5-6-8-14-27-18-15-20(25)23(21(18)26)13-11-19(24)22-12-10-17(3)4/h16-18H,5-15H2,1-4H3,(H,22,24).
What are the key properties of N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide?
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide has a molecular weight of 398.61 g/mol, XLogP of 4.01, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide is sourced from PubChem (CID 139318601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).