methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate

C23H26N2O4S — CID 55547764

IUPACmethyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CC(=O)N(c2ccc(SC)cc2)C1
InChIInChI=1S/C23H26N2O4S/c1-29-22(27)12-13-24(15-17-6-4-3-5-7-17)23(28)18-14-21(26)25(16-18)19-8-10-20(30-2)11-9-19/h3-11,18H,12-16H2,1-2H3
InChIKeyXOVZFQFWHKAPMH-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.35
Rot. Bonds8

About methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate

methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate (PubChem CID 55547764) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
PubChem CID55547764
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namemethyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CC(=O)N(c2ccc(SC)cc2)C1
InChIInChI=1S/C23H26N2O4S/c1-29-22(27)12-13-24(15-17-6-4-3-5-7-17)23(28)18-14-21(26)25(16-18)19-8-10-20(30-2)11-9-19/h3-11,18H,12-16H2,1-2H3
InChIKeyXOVZFQFWHKAPMH-UHFFFAOYSA-N
XLogP3.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 55582309
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55981038
methyl 3-[benzyl-[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 55514579
1-(4-acetylphenyl)-N-benzyl-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113188899
methyl 3-[4-[benzyl(ethyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189282
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55548485
N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 55600017
(3S)-N,N-diethyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350542
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42896459
N-benzyl-1-(4-chlorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 17082168
(3S)-N,N-dimethyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350614
N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120648260

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate (CID 55547764) is methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)C1CC(=O)N(c2ccc(SC)cc2)C1.
What is the InChIKey of methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
The InChIKey is XOVZFQFWHKAPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-29-22(27)12-13-24(15-17-6-4-3-5-7-17)23(28)18-14-21(26)25(16-18)19-8-10-20(30-2)11-9-19/h3-11,18H,12-16H2,1-2H3.
What are the key properties of methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate has a molecular weight of 426.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 55547764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).