(2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C27H25ClN3O5S+ — CID 57223419

IUPAC(2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CC(Sc1ncc(C(=O)c2ccccc2)cn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O5S/c1-17-6-5-13-31(17,27(35)36)23(32)14-22(25(34)19-9-11-21(28)12-10-19)37-26-29-15-20(16-30-26)24(33)18-7-3-2-4-8-18/h2-4,7-12,15-17,22H,5-6,13-14H2,1H3/p+1/t17-,22?,31?/m1/s1
InChIKeyCWFFTUGFKIDBSV-SOTKQGRLSA-O
MW539.03 g/mol
LogP5.30
Rot. Bonds8

About (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57223419) has the molecular formula C27H25ClN3O5S+ and a molecular weight of 539.03 g/mol. Its IUPAC name is (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57223419
Molecular FormulaC27H25ClN3O5S+
Molecular Weight539.03 g/mol
Exact Mass538.12
IUPAC Name(2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CC(Sc1ncc(C(=O)c2ccccc2)cn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O5S/c1-17-6-5-13-31(17,27(35)36)23(32)14-22(25(34)19-9-11-21(28)12-10-19)37-26-29-15-20(16-30-26)24(33)18-7-3-2-4-8-18/h2-4,7-12,15-17,22H,5-6,13-14H2,1H3/p+1/t17-,22?,31?/m1/s1
InChIKeyCWFFTUGFKIDBSV-SOTKQGRLSA-O
XLogP5.30
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995579
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 91805895
methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
CID 57163498
1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one
CID 18969598
4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one
CID 3469665
(2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57237643
(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57042630
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
CID 114790780
phenyl-(6-phenyl-3-pyridinyl)methanone
CID 10890606

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57223419) is (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)CC(Sc1ncc(C(=O)c2ccccc2)cn1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is CWFFTUGFKIDBSV-SOTKQGRLSA-O. The full InChI is InChI=1S/C27H24ClN3O5S/c1-17-6-5-13-31(17,27(35)36)23(32)14-22(25(34)19-9-11-21(28)12-10-19)37-26-29-15-20(16-30-26)24(33)18-7-3-2-4-8-18/h2-4,7-12,15-17,22H,5-6,13-14H2,1H3/p+1/t17-,22?,31?/m1/s1.
What are the key properties of (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 539.03 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57223419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).