tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate

C20H23N5O5S — CID 151615155

IUPACtert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(N)=O)c1cnc2c(ccn2S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C20H23N5O5S/c1-20(2,3)30-19(27)24(12-16(21)26)17-11-22-18-15(23-17)9-10-25(18)31(28,29)13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H2,21,26)
InChIKeyQNIJFXFEYAUMOY-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.04
Rot. Bonds6

About tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate

tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate (PubChem CID 151615155) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate
PubChem CID151615155
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Nametert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(N)=O)c1cnc2c(ccn2S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C20H23N5O5S/c1-20(2,3)30-19(27)24(12-16(21)26)17-11-22-18-15(23-17)9-10-25(18)31(28,29)13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H2,21,26)
InChIKeyQNIJFXFEYAUMOY-UHFFFAOYSA-N
XLogP2.04
TPSA137.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate
CID 150206078
(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)methanamine;hydrochloride
CID 172682582
3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440448
3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440095
benzyl (3R,4R)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 175675322
tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine
CID 171504442
tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
CID 22594330
tert-butyl 3-(5-benzylsulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-methylpiperidine-1-carboxylate
CID 151605668
1-benzylsulfonyl-5-methoxypyrrolo[3,2-b]pyridine
CID 74891255
tert-butyl N-amino-N-[5-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
CID 143911890
tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
CID 155573697
tert-butyl N-(2-aminoethyl)-N-pyridin-2-ylcarbamate
CID 83717032

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate (CID 151615155) is tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate is CC(C)(C)OC(=O)N(CC(N)=O)c1cnc2c(ccn2S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate?
The InChIKey is QNIJFXFEYAUMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-20(2,3)30-19(27)24(12-16(21)26)17-11-22-18-15(23-17)9-10-25(18)31(28,29)13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H2,21,26).
What are the key properties of tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate?
tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate has a molecular weight of 445.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate is sourced from PubChem (CID 151615155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).