[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

C18H27N3O6S2 — CID 55529294

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H27N3O6S2/c1-18(2,3)19-14(22)11-20(4)15(23)12-27-17(24)16-13(7-10-28-16)29(25,26)21-8-5-6-9-21/h7,10H,5-6,8-9,11-12H2,1-4H3,(H,19,22)
InChIKeyZTAJUJPLQDUOHS-UHFFFAOYSA-N
MW445.56 g/mol
LogP1.06
Rot. Bonds7

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 55529294) has the molecular formula C18H27N3O6S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID55529294
Molecular FormulaC18H27N3O6S2
Molecular Weight445.56 g/mol
Exact Mass445.13
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H27N3O6S2/c1-18(2,3)19-14(22)11-20(4)15(23)12-27-17(24)16-13(7-10-28-16)29(25,26)21-8-5-6-9-21/h7,10H,5-6,8-9,11-12H2,1-4H3,(H,19,22)
InChIKeyZTAJUJPLQDUOHS-UHFFFAOYSA-N
XLogP1.06
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 24667638
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529218
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46545459
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55401896
[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33080715
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517176
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517284
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529921
N-(2-anilino-2-oxoethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55637487
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46542910
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517179

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (CID 55529294) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is CN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is ZTAJUJPLQDUOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S2/c1-18(2,3)19-14(22)11-20(4)15(23)12-27-17(24)16-13(7-10-28-16)29(25,26)21-8-5-6-9-21/h7,10H,5-6,8-9,11-12H2,1-4H3,(H,19,22).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 55529294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).