tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate

C28H33N5O6S — CID 159416198

IUPACtert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NCC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C28H33N5O6S/c1-17(2)40(37,38)21-12-10-19(11-13-21)22-15-30-25(29)24(33-22)26(35)31-16-23(34)20-8-6-18(7-9-20)14-32-27(36)39-28(3,4)5/h6-13,15,17H,14,16H2,1-5H3,(H2,29,30)(H,31,35)(H,32,36)
InChIKeyLETPHHOYFLBBHH-UHFFFAOYSA-N
MW567.67 g/mol
LogP3.55
Rot. Bonds9

About tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate (PubChem CID 159416198) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate
PubChem CID159416198
Molecular FormulaC28H33N5O6S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Nametert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NCC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C28H33N5O6S/c1-17(2)40(37,38)21-12-10-19(11-13-21)22-15-30-25(29)24(33-22)26(35)31-16-23(34)20-8-6-18(7-9-20)14-32-27(36)39-28(3,4)5/h6-13,15,17H,14,16H2,1-5H3,(H2,29,30)(H,31,35)(H,32,36)
InChIKeyLETPHHOYFLBBHH-UHFFFAOYSA-N
XLogP3.55
TPSA170.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 59471855
3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 159357860
[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648074
[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648090
tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate
CID 153368400
(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68651451
tert-butyl N-[[4-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
CID 25150915
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid;5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate
CID 159357859
tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
CID 134274886
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate (CID 159416198) is tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NCC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc1.
What is the InChIKey of tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate?
The InChIKey is LETPHHOYFLBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-17(2)40(37,38)21-12-10-19(11-13-21)22-15-30-25(29)24(33-22)26(35)31-16-23(34)20-8-6-18(7-9-20)14-32-27(36)39-28(3,4)5/h6-13,15,17H,14,16H2,1-5H3,(H2,29,30)(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate has a molecular weight of 567.67 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate is sourced from PubChem (CID 159416198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).