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

C22H23NO4S2 — CID 12849515

IUPAC1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O
InChIInChI=1S/C22H23NO4S2/c1-15(14-28-22(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)
InChIKeyIAIDUHCBNLFXEF-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.04
Rot. Bonds7

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

1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 12849515) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID12849515
Molecular FormulaC22H23NO4S2
Molecular Weight429.56 g/mol
Exact Mass429.11
IUPAC Name1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O
InChIInChI=1S/C22H23NO4S2/c1-15(14-28-22(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)
InChIKeyIAIDUHCBNLFXEF-UHFFFAOYSA-N
XLogP4.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 12849515) is 1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O.
What is the InChIKey of 1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is IAIDUHCBNLFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S2/c1-15(14-28-22(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-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12849515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).