3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione

C18H28N2O3S — CID 164557899

IUPAC3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione
SMILESCC#CC(N)CSC1CC(=O)N(CCCCCC(=O)C(C)C)C1=O
InChIInChI=1S/C18H28N2O3S/c1-4-8-14(19)12-24-16-11-17(22)20(18(16)23)10-7-5-6-9-15(21)13(2)3/h13-14,16H,5-7,9-12,19H2,1-3H3
InChIKeyYOVHCIVUOYEPKK-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.98
Rot. Bonds10

About 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione

3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione (PubChem CID 164557899) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione
PubChem CID164557899
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione
SMILESCC#CC(N)CSC1CC(=O)N(CCCCCC(=O)C(C)C)C1=O
InChIInChI=1S/C18H28N2O3S/c1-4-8-14(19)12-24-16-11-17(22)20(18(16)23)10-7-5-6-9-15(21)13(2)3/h13-14,16H,5-7,9-12,19H2,1-3H3
InChIKeyYOVHCIVUOYEPKK-UHFFFAOYSA-N
XLogP1.98
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.98
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
1-(7-methyl-6-oxooctyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 59713237
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952
1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione
CID 129291336
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
4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
CID 138521860
3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione
CID 134175279
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
CID 159589502

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione (CID 164557899) is 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione is CC#CC(N)CSC1CC(=O)N(CCCCCC(=O)C(C)C)C1=O.
What is the InChIKey of 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione?
The InChIKey is YOVHCIVUOYEPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-8-14(19)12-24-16-11-17(22)20(18(16)23)10-7-5-6-9-15(21)13(2)3/h13-14,16H,5-7,9-12,19H2,1-3H3.
What are the key properties of 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione?
3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione has a molecular weight of 352.50 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 164557899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).