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Thioreductase YopH inhibitor

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Identification
Molecular formula
C31H44N8O9S2
CAS number
216627-66-4
IUPAC name
1-[19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-sec-butyl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide
State
State

The compound is typically a solid at room temperature.

Melting point (Celsius)
298.15
Melting point (Kelvin)
571.30
Boiling point (Celsius)
702.15
Boiling point (Kelvin)
975.30
General information
Molecular weight
609.71g/mol
Molar mass
609.7090g/mol
Density
1.4200g/cm3
Appearence

The compound appears as a white or off-white powder.

Comment on solubility

Solubility of 1-[19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-sec-butyl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide (C31H44N8O9S2)

The solubility of the compound is influenced by several factors including its complex structure, hydrophilic and hydrophobic portions, and the presence of multiple functional groups. Given that this compound consists of both polar and non-polar components, its solubility can vary significantly in different solvents.

Key Points on Solubility:

  • Polar Solvents: The amino and hydroxyl groups suggest that this compound may have enhanced solubility in polar solvents such as water or methanol. The presence of hydroxyl groups improves **hydrophilicity**.
  • Non-Polar Solvents: Due to its extensive hydrocarbon structure, the compound may exhibit moderate solubility in non-polar solvents like hexane, although to a lesser extent compared to polar solvents.
  • pH Sensitivity: The solubility can also be affected by the pH of the solution, as protonation of the amine groups in acidic conditions could increase solubility.

It's important to note that the actual solubility can vary widely and should be experimentally determined, as theoretical predictions may not account for all intermolecular interactions present in solution.

In summary:

  • Likely soluble in: Polar solvents
  • Possible moderate solubility in: Non-polar solvents
  • Consider pH effects on solubility.
Interesting facts

Interesting Facts about 1-[19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-sec-butyl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide

This compound, with its intricate structure, belongs to the fascinating realm of synthetic peptides and cyclic compounds. Here are some interesting facts:

  • Complexity: This molecule exhibits a high degree of complexity, featuring multiple functional groups that can influence its biological activity and interactions.
  • Biological Relevance: Compounds of similar structures often mimic natural biomolecules, making them valuable in drug discovery and development, especially for therapeutic applications.
  • Research Potential: The unique architecture of this compound, particularly the presence of a multi-cyclic framework, opens avenues for research in medicinal chemistry, especially concerning its potential as a drug candidate.
  • Targeted Delivery: Scientists are intrigued by how such complex compounds can be designed for targeted delivery systems in pharmaceuticals, potentially improving efficacy and reducing side effects.
  • Functional Groups: The presence of amino groups and carboxamides indicates the potential for multiple sites of interaction with biological targets, which is an important characteristic in designing bioactive compounds.

As researchers delve deeper into the properties and possible applications of this compound, it serves as a reminder of the beauty and intricacy inherent in the world of chemical science. Each component and functional group plays a vital role in defining its chemical behavior and potential utility.

Synonyms
Oxytocin acetate salt hydrate
Oxytocin acetate salt
Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2
Oxytocin (Syntocinon)
NCGC00166145-02
CHEMBL1717878
SCHEMBL20707334
BDBM86210
POX-4084-V
AKOS024301580
NSC_439302
CAS_50-56-6
SMP2_000176
NCGC00166145-01
DA-66426
NS00014219
Oxytocin acetate salt hydrate, >=97% (HPLC)
Oxytocin (Human, Porcine, Bovine, Rat, Ovine)
L001177
1-{[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-sec-butyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}prolylleucylglycinamide