ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate

C22H21BrN4O4S — CID 59225891

IUPACethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate
SMILESCCOC(=O)C(NC(=O)CSc1ncc(Br)n1-c1ccc(C#N)c2ccccc12)C(C)O
InChIInChI=1S/C22H21BrN4O4S/c1-3-31-21(30)20(13(2)28)26-19(29)12-32-22-25-11-18(23)27(22)17-9-8-14(10-24)15-6-4-5-7-16(15)17/h4-9,11,13,20,28H,3,12H2,1-2H3,(H,26,29)
InChIKeyHDILHKWHDSJODM-UHFFFAOYSA-N
MW517.41 g/mol
LogP3.18
Rot. Bonds8

About ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate

ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate (PubChem CID 59225891) has the molecular formula C22H21BrN4O4S and a molecular weight of 517.41 g/mol. Its IUPAC name is ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate
PubChem CID59225891
Molecular FormulaC22H21BrN4O4S
Molecular Weight517.41 g/mol
Exact Mass516.05
IUPAC Nameethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate
SMILESCCOC(=O)C(NC(=O)CSc1ncc(Br)n1-c1ccc(C#N)c2ccccc12)C(C)O
InChIInChI=1S/C22H21BrN4O4S/c1-3-31-21(30)20(13(2)28)26-19(29)12-32-22-25-11-18(23)27(22)17-9-8-14(10-24)15-6-4-5-7-16(15)17/h4-9,11,13,20,28H,3,12H2,1-2H3,(H,26,29)
InChIKeyHDILHKWHDSJODM-UHFFFAOYSA-N
XLogP3.18
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate with MolForge

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Related Compounds

2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate
CID 162070566
ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate
CID 149478786
2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-[(2-aminoacetyl)amino]acetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate
CID 160957186
2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-[1-(2-ethylcyclopropyl)-2-phenylethyl]acetamide
CID 90823158
ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate
CID 159196077
2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid
CID 149205030
ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 59225893
[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium
CID 91494453
2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 70904485
methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
CID 162669727
potassium;2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetate;bis(2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetic acid);piperazine
CID 169426982
5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid
CID 158244587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate?
The IUPAC name of ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate (CID 59225891) is ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate is CCOC(=O)C(NC(=O)CSc1ncc(Br)n1-c1ccc(C#N)c2ccccc12)C(C)O.
What is the InChIKey of ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate?
The InChIKey is HDILHKWHDSJODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O4S/c1-3-31-21(30)20(13(2)28)26-19(29)12-32-22-25-11-18(23)27(22)17-9-8-14(10-24)15-6-4-5-7-16(15)17/h4-9,11,13,20,28H,3,12H2,1-2H3,(H,26,29).
What are the key properties of ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate?
ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate has a molecular weight of 517.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 59225891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).