(2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide

C22H26N2O2S — CID 92719936

IUPAC(2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCSc1ccc(CCN2C(=O)CC[C@]2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2S/c1-22(21(26)23-16-18-6-4-3-5-7-18)14-12-20(25)24(22)15-13-17-8-10-19(27-2)11-9-17/h3-11H,12-16H2,1-2H3,(H,23,26)/t22-/m1/s1
InChIKeyVRXGCGHUGFGSMN-JOCHJYFZSA-N
MW382.53 g/mol
LogP3.65
Rot. Bonds7

About (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 92719936) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID92719936
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCSc1ccc(CCN2C(=O)CC[C@]2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2S/c1-22(21(26)23-16-18-6-4-3-5-7-18)14-12-20(25)24(22)15-13-17-8-10-19(27-2)11-9-17/h3-11H,12-16H2,1-2H3,(H,23,26)/t22-/m1/s1
InChIKeyVRXGCGHUGFGSMN-JOCHJYFZSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide (CID 92719936) is (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide is CSc1ccc(CCN2C(=O)CC[C@]2(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VRXGCGHUGFGSMN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-22(21(26)23-16-18-6-4-3-5-7-18)14-12-20(25)24(22)15-13-17-8-10-19(27-2)11-9-17/h3-11H,12-16H2,1-2H3,(H,23,26)/t22-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide?
(2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 92719936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).