[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H32N2O6S — CID 2481018

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C22H32N2O6S/c1-14-7-9-18(10-8-14)31(28,29)24-12-17(25)11-20(24)22(27)30-13-21(26)23-19-6-4-5-15(2)16(19)3/h7-10,15-17,19-20,25H,4-6,11-13H2,1-3H3,(H,23,26)/t15-,16+,17+,19-,20-/m1/s1
InChIKeyDKPGTZMGIBCNAI-HDHSKVTNSA-N
MW452.57 g/mol
LogP1.60
Rot. Bonds6

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2481018) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2481018
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C22H32N2O6S/c1-14-7-9-18(10-8-14)31(28,29)24-12-17(25)11-20(24)22(27)30-13-21(26)23-19-6-4-5-15(2)16(19)3/h7-10,15-17,19-20,25H,4-6,11-13H2,1-3H3,(H,23,26)/t15-,16+,17+,19-,20-/m1/s1
InChIKeyDKPGTZMGIBCNAI-HDHSKVTNSA-N
XLogP1.60
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926020
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 129375967
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 42899454
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307733
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 41070587
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5162087
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55929958

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2481018) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is DKPGTZMGIBCNAI-HDHSKVTNSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-14-7-9-18(10-8-14)31(28,29)24-12-17(25)11-20(24)22(27)30-13-21(26)23-19-6-4-5-15(2)16(19)3/h7-10,15-17,19-20,25H,4-6,11-13H2,1-3H3,(H,23,26)/t15-,16+,17+,19-,20-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2481018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).