1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C22H23NO5S2 — CID 85047939

IUPAC1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCC(CS(=O)C(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O
InChIInChI=1S/C22H23NO5S2/c1-15(14-30(28)22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)
InChIKeyHCPQVVBXSZHBSL-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.06
Rot. Bonds7

About 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid

1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 85047939) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID85047939
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC Name1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCC(CS(=O)C(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O
InChIInChI=1S/C22H23NO5S2/c1-15(14-30(28)22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)
InChIKeyHCPQVVBXSZHBSL-UHFFFAOYSA-N
XLogP3.06
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;cyclohexylcyclohexane
CID 87233405
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 67003977
(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70550161
(2S,4S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 22819397
1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 23560156
(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 58715055
(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70443369
calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)
CID 72727413
calcium bis((2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate)
CID 14103059
(2R,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 71753027
(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 57323511

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 85047939) is 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is CC(CS(=O)C(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O.
What is the InChIKey of 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is HCPQVVBXSZHBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-15(14-30(28)22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26).
What are the key properties of 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 85047939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).