N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

C25H40N2O6S — CID 176791340

IUPACN-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCC(C)C(=O)CCOCCNC(=O)CSC1CC(=O)N(CC2CCC(C(=O)C(C)C)CC2)C1=O
InChIInChI=1S/C25H40N2O6S/c1-16(2)20(28)9-11-33-12-10-26-22(29)15-34-21-13-23(30)27(25(21)32)14-18-5-7-19(8-6-18)24(31)17(3)4/h16-19,21H,5-15H2,1-4H3,(H,26,29)
InChIKeyBJPVXJFKWIGXIS-UHFFFAOYSA-N
MW496.67 g/mol
LogP2.63
Rot. Bonds14

About N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (PubChem CID 176791340) has the molecular formula C25H40N2O6S and a molecular weight of 496.67 g/mol. Its IUPAC name is N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
PubChem CID176791340
Molecular FormulaC25H40N2O6S
Molecular Weight496.67 g/mol
Exact Mass496.26
IUPAC NameN-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCC(C)C(=O)CCOCCNC(=O)CSC1CC(=O)N(CC2CCC(C(=O)C(C)C)CC2)C1=O
InChIInChI=1S/C25H40N2O6S/c1-16(2)20(28)9-11-33-12-10-26-22(29)15-34-21-13-23(30)27(25(21)32)14-18-5-7-19(8-6-18)24(31)17(3)4/h16-19,21H,5-15H2,1-4H3,(H,26,29)
InChIKeyBJPVXJFKWIGXIS-UHFFFAOYSA-N
XLogP2.63
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 158321715
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 121480755
(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 134510381
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-methylsulfanylacetamide
CID 121480756
methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 160815612
1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 58069219
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide
CID 126552083
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
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
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (CID 176791340) is N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is CC(C)C(=O)CCOCCNC(=O)CSC1CC(=O)N(CC2CCC(C(=O)C(C)C)CC2)C1=O.
What is the InChIKey of N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is BJPVXJFKWIGXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O6S/c1-16(2)20(28)9-11-33-12-10-26-22(29)15-34-21-13-23(30)27(25(21)32)14-18-5-7-19(8-6-18)24(31)17(3)4/h16-19,21H,5-15H2,1-4H3,(H,26,29).
What are the key properties of N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 496.67 g/mol, XLogP of 2.63, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 176791340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).