[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C22H31N3O7S — CID 55307733

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1C
InChIInChI=1S/C22H31N3O7S/c1-14-8-9-18(10-15(14)2)33(30,31)25-12-17(26)11-19(25)21(28)32-13-20(27)24-22(29)23-16-6-4-3-5-7-16/h8-10,16-17,19,26H,3-7,11-13H2,1-2H3,(H2,23,24,27,29)
InChIKeyHDZYVQZPCLEDOW-UHFFFAOYSA-N
MW481.57 g/mol
LogP1.13
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55307733) has the molecular formula C22H31N3O7S and a molecular weight of 481.57 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55307733
Molecular FormulaC22H31N3O7S
Molecular Weight481.57 g/mol
Exact Mass481.19
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1C
InChIInChI=1S/C22H31N3O7S/c1-14-8-9-18(10-15(14)2)33(30,31)25-12-17(26)11-19(25)21(28)32-13-20(27)24-22(29)23-16-6-4-3-5-7-16/h8-10,16-17,19,26H,3-7,11-13H2,1-2H3,(H2,23,24,27,29)
InChIKeyHDZYVQZPCLEDOW-UHFFFAOYSA-N
XLogP1.13
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307663
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926020
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307673
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55929958
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-(butylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307677
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 8881730
[2-(3-chloroanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307652
[2-oxo-2-(3-phenylpropylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307949
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55928959

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55307733) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1C.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is HDZYVQZPCLEDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O7S/c1-14-8-9-18(10-15(14)2)33(30,31)25-12-17(26)11-19(25)21(28)32-13-20(27)24-22(29)23-16-6-4-3-5-7-16/h8-10,16-17,19,26H,3-7,11-13H2,1-2H3,(H2,23,24,27,29).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55307733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).