1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

C25H29NO3S — CID 155068574

IUPAC1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)SC1CC(=O)N(c2ccc(CC(C)(C)C(=O)Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C25H29NO3S/c1-17(2)30-21-15-23(28)26(24(21)29)20-12-10-19(11-13-20)16-25(3,4)22(27)14-18-8-6-5-7-9-18/h5-13,17,21H,14-16H2,1-4H3
InChIKeyNLTGIYZEXHKVHZ-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.84
Rot. Bonds8

About 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 155068574) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID155068574
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)SC1CC(=O)N(c2ccc(CC(C)(C)C(=O)Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C25H29NO3S/c1-17(2)30-21-15-23(28)26(24(21)29)20-12-10-19(11-13-20)16-25(3,4)22(27)14-18-8-6-5-7-9-18/h5-13,17,21H,14-16H2,1-4H3
InChIKeyNLTGIYZEXHKVHZ-UHFFFAOYSA-N
XLogP4.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 2732736
3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid
CID 66137609
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 875245
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]pyrrolidine-2,5-dione
CID 126704529
(2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 28748220
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (CID 155068574) is 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is CC(C)SC1CC(=O)N(c2ccc(CC(C)(C)C(=O)Cc3ccccc3)cc2)C1=O.
What is the InChIKey of 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is NLTGIYZEXHKVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-17(2)30-21-15-23(28)26(24(21)29)20-12-10-19(11-13-20)16-25(3,4)22(27)14-18-8-6-5-7-9-18/h5-13,17,21H,14-16H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 423.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 155068574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).