2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid

C22H19BrN4O4S — CID 149205030

IUPAC2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid
SMILESN#Cc1ccc(-n2c(Br)cnc2SCC(=O)CC(CCC(N)=O)C(=O)O)c2ccccc12
InChIInChI=1S/C22H19BrN4O4S/c23-19-11-26-22(32-12-15(28)9-13(21(30)31)6-8-20(25)29)27(19)18-7-5-14(10-24)16-3-1-2-4-17(16)18/h1-5,7,11,13H,6,8-9,12H2,(H2,25,29)(H,30,31)
InChIKeyXFKYJURAKQWSNF-UHFFFAOYSA-N
MW515.39 g/mol
LogP3.68
Rot. Bonds10

About 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid

2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid (PubChem CID 149205030) has the molecular formula C22H19BrN4O4S and a molecular weight of 515.39 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid
PubChem CID149205030
Molecular FormulaC22H19BrN4O4S
Molecular Weight515.39 g/mol
Exact Mass514.03
IUPAC Name2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid
SMILESN#Cc1ccc(-n2c(Br)cnc2SCC(=O)CC(CCC(N)=O)C(=O)O)c2ccccc12
InChIInChI=1S/C22H19BrN4O4S/c23-19-11-26-22(32-12-15(28)9-13(21(30)31)6-8-20(25)29)27(19)18-7-5-14(10-24)16-3-1-2-4-17(16)18/h1-5,7,11,13H,6,8-9,12H2,(H2,25,29)(H,30,31)
InChIKeyXFKYJURAKQWSNF-UHFFFAOYSA-N
XLogP3.68
TPSA139.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid?
The IUPAC name of 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid (CID 149205030) is 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid?
The canonical SMILES for 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid is N#Cc1ccc(-n2c(Br)cnc2SCC(=O)CC(CCC(N)=O)C(=O)O)c2ccccc12.
What is the InChIKey of 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid?
The InChIKey is XFKYJURAKQWSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O4S/c23-19-11-26-22(32-12-15(28)9-13(21(30)31)6-8-20(25)29)27(19)18-7-5-14(10-24)16-3-1-2-4-17(16)18/h1-5,7,11,13H,6,8-9,12H2,(H2,25,29)(H,30,31).
What are the key properties of 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid?
2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid has a molecular weight of 515.39 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid is sourced from PubChem (CID 149205030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).