(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

C23H33N3O3S — CID 11938415

IUPAC(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@H]2C)C1
InChIInChI=1S/C23H33N3O3S/c1-15-8-7-10-19(16(15)2)26-13-17(12-22(26)28)23(29)25(3)14-21(27)24-18-9-5-6-11-20(18)30-4/h5-6,9,11,15-17,19H,7-8,10,12-14H2,1-4H3,(H,24,27)/t15-,16+,17+,19+/m0/s1
InChIKeyJUWBESLKQZGKPE-DODZYUBVSA-N
MW431.60 g/mol
LogP3.48
Rot. Bonds6

About (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 11938415) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID11938415
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@H]2C)C1
InChIInChI=1S/C23H33N3O3S/c1-15-8-7-10-19(16(15)2)26-13-17(12-22(26)28)23(29)25(3)14-21(27)24-18-9-5-6-11-20(18)30-4/h5-6,9,11,15-17,19H,7-8,10,12-14H2,1-4H3,(H,24,27)/t15-,16+,17+,19+/m0/s1
InChIKeyJUWBESLKQZGKPE-DODZYUBVSA-N
XLogP3.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929020
(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-ethyl-5-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyrrolidine-3-carboxamide
CID 124741327
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928914
[2-(2-methoxyanilino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928998
(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11928669
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 75805478
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429285
1-cyclopentyl-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46563457
[2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928928
1-(4-methoxyphenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 55406630
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8637851
2-[methyl-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 86906760

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (CID 11938415) is (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is CSc1ccccc1NC(=O)CN(C)C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@H]2C)C1.
What is the InChIKey of (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JUWBESLKQZGKPE-DODZYUBVSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-15-8-7-10-19(16(15)2)26-13-17(12-22(26)28)23(29)25(3)14-21(27)24-18-9-5-6-11-20(18)30-4/h5-6,9,11,15-17,19H,7-8,10,12-14H2,1-4H3,(H,24,27)/t15-,16+,17+,19+/m0/s1.
What are the key properties of (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 431.60 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 11938415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).