3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione

C29H37NO3 — CID 58648553

IUPAC3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C29H37NO3/c1-4-29(2,3)27(32)28(33)30-21-11-16-25(30)26(31)24(19-17-22-12-7-5-8-13-22)20-18-23-14-9-6-10-15-23/h5-10,12-15,24-25H,4,11,16-21H2,1-3H3/t25-/m0/s1
InChIKeyOBHDPLFTECIYKR-VWLOTQADSA-N
MW447.62 g/mol
LogP5.43
Rot. Bonds11

About 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione (PubChem CID 58648553) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
PubChem CID58648553
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C29H37NO3/c1-4-29(2,3)27(32)28(33)30-21-11-16-25(30)26(31)24(19-17-22-12-7-5-8-13-22)20-18-23-14-9-6-10-15-23/h5-10,12-15,24-25H,4,11,16-21H2,1-3H3/t25-/m0/s1
InChIKeyOBHDPLFTECIYKR-VWLOTQADSA-N
XLogP5.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 163737262
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 142038688
O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 57319503
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
S-[3-(4-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 11811664
S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 11750598

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione (CID 58648553) is 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)C(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione?
The InChIKey is OBHDPLFTECIYKR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37NO3/c1-4-29(2,3)27(32)28(33)30-21-11-16-25(30)26(31)24(19-17-22-12-7-5-8-13-22)20-18-23-14-9-6-10-15-23/h5-10,12-15,24-25H,4,11,16-21H2,1-3H3/t25-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione has a molecular weight of 447.62 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 58648553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).