4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide

C24H44N2O5S — CID 142428064

IUPAC4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide
SMILESCC(CC(C)(C)C(=O)NC(C)(C)CC(C)(C)C(C)C)N1C(=O)CC(SCC(O)CO)C1=O
InChIInChI=1S/C24H44N2O5S/c1-15(2)23(6,7)14-24(8,9)25-21(31)22(4,5)11-16(3)26-19(29)10-18(20(26)30)32-13-17(28)12-27/h15-18,27-28H,10-14H2,1-9H3,(H,25,31)
InChIKeyIJPWZRUHVZTWKG-UHFFFAOYSA-N
MW472.69 g/mol
LogP2.97
Rot. Bonds12

About 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide

4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide (PubChem CID 142428064) has the molecular formula C24H44N2O5S and a molecular weight of 472.69 g/mol. Its IUPAC name is 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide.

Molecular Properties

Compound Name4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide
PubChem CID142428064
Molecular FormulaC24H44N2O5S
Molecular Weight472.69 g/mol
Exact Mass472.30
IUPAC Name4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide
SMILESCC(CC(C)(C)C(=O)NC(C)(C)CC(C)(C)C(C)C)N1C(=O)CC(SCC(O)CO)C1=O
InChIInChI=1S/C24H44N2O5S/c1-15(2)23(6,7)14-24(8,9)25-21(31)22(4,5)11-16(3)26-19(29)10-18(20(26)30)32-13-17(28)12-27/h15-18,27-28H,10-14H2,1-9H3,(H,25,31)
InChIKeyIJPWZRUHVZTWKG-UHFFFAOYSA-N
XLogP2.97
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.69
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-hydrazinyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 143938618
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid
CID 43638328
methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115115
2,2,4,4,5,5-hexamethyl-N-(2,4,4,5-tetramethylhexan-2-yl)hexanamide
CID 123857190
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
3-(2-aminopropylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 66217266
methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115561
4-(2,3-dimethylbutan-2-yloxy)-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)butanamide
CID 170094257
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 142527857
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952
3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 142428061

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide?
The IUPAC name of 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide (CID 142428064) is 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide.
What is the SMILES notation for 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide?
The canonical SMILES for 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide is CC(CC(C)(C)C(=O)NC(C)(C)CC(C)(C)C(C)C)N1C(=O)CC(SCC(O)CO)C1=O.
What is the InChIKey of 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide?
The InChIKey is IJPWZRUHVZTWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O5S/c1-15(2)23(6,7)14-24(8,9)25-21(31)22(4,5)11-16(3)26-19(29)10-18(20(26)30)32-13-17(28)12-27/h15-18,27-28H,10-14H2,1-9H3,(H,25,31).
What are the key properties of 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide?
4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide has a molecular weight of 472.69 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydroxypropylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)pentanamide is sourced from PubChem (CID 142428064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).