[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate

C23H34N2O6S — CID 55473752

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)CCCC2)c1
InChIInChI=1S/C23H34N2O6S/c1-16-9-10-17(2)18(13-16)32(29,30)23(11-7-8-12-23)21(28)31-15-20(27)25(6)14-19(26)24-22(3,4)5/h9-10,13H,7-8,11-12,14-15H2,1-6H3,(H,24,26)
InChIKeyLIYQSIOGWJFROI-UHFFFAOYSA-N
MW466.60 g/mol
LogP2.31
Rot. Bonds7

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate (PubChem CID 55473752) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
PubChem CID55473752
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)CCCC2)c1
InChIInChI=1S/C23H34N2O6S/c1-16-9-10-17(2)18(13-16)32(29,30)23(11-7-8-12-23)21(28)31-15-20(27)25(6)14-19(26)24-22(3,4)5/h9-10,13H,7-8,11-12,14-15H2,1-6H3,(H,24,26)
InChIKeyLIYQSIOGWJFROI-UHFFFAOYSA-N
XLogP2.31
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate (CID 55473752) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)CCCC2)c1.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The InChIKey is LIYQSIOGWJFROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-16-9-10-17(2)18(13-16)32(29,30)23(11-7-8-12-23)21(28)31-15-20(27)25(6)14-19(26)24-22(3,4)5/h9-10,13H,7-8,11-12,14-15H2,1-6H3,(H,24,26).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 55473752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).