calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)

C44H44CaN2O8S4 — CID 72727413

IUPACcalcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-].CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H23NO4S2.Ca/c2*1-15(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*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeyNSYUKKYYVFVMST-UHFFFAOYSA-L
MW897.19 g/mol
LogP5.03
Rot. Bonds14

About calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)

calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate) (PubChem CID 72727413) has the molecular formula C44H44CaN2O8S4 and a molecular weight of 897.19 g/mol. Its IUPAC name is calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate).

Molecular Properties

Compound Namecalcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)
PubChem CID72727413
Molecular FormulaC44H44CaN2O8S4
Molecular Weight897.19 g/mol
Exact Mass896.16
IUPAC Namecalcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-].CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H23NO4S2.Ca/c2*1-15(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*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeyNSYUKKYYVFVMST-UHFFFAOYSA-L
XLogP5.03
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.19
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

calcium bis((2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate)
CID 14103059
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
azane;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;cyclohexylcyclohexane
CID 87233405
(2S,4S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 22819397
(2R,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 71753027
(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 87839822
1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 85047939
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 56639309
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 88773807
(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70443369

Frequently Asked Questions

What is the IUPAC name of calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)?
The IUPAC name of calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate) (CID 72727413) is calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate).
What is the SMILES notation for calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)?
The canonical SMILES for calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate) is CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-].CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)?
The InChIKey is NSYUKKYYVFVMST-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H23NO4S2.Ca/c2*1-15(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*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2.
What are the key properties of calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)?
calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate) has a molecular weight of 897.19 g/mol, XLogP of 5.03, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate) is sourced from PubChem (CID 72727413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).