Cyclo(L-Pro-L-Val) - Moligand™,≥96% , CAS No.2854-40-2

CAS: 2854-40-2 Cat. No.: C352316 Molecular Weight: 196.25

GRADE & PURITY Moligand™, ≥96%

Synonyms

(3S,8aS)-3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione | L-Valyl-L-prolyl Lactam

Storage

Protected from light,Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Cyclo(-Pro-Val) is a diketopiperazines which shows antifungal activity, has also been isolated from microorganisms and further natural sources. Cyclo(-Pro-Val) is also capable of activating or antagonizing other LuxR-based quorum-sensing systems. While the mode of action of the cyclo(L-Pro-L-Val) is not known, its activity suggests the existence of cross talk among bacterial signaling systems.

Specifications

Synonyms

(3S, 8aS)-3-Isopropylhexahydropyrrolo[1, 2-a]pyrazine-1, 4-dione | L-Valyl-L-prolyl Lactam

Specifications & Purity

Moligand™, ≥96%

Storage

Protected from light, Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥96%

Product Properties

• pKa: pKₐ: 13.15 (Predicted)

Names and Identifiers

• Canonical Smiles: CC(C)C1C(=O)N2CCCC2C(=O)N1
• IUPAC Name: (3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
• InChIKey: XLUAWXQORJEMBD-YUMQZZPRSA-N
• INCHI: 1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1
• Isomeric SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N1
• Alternate CAS: 5654-87-5
• Molecular Weight: 196.25
• Reaxy-Rn: 179145
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=179145&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: 2,5-dioxopiperazines N-alkylpiperazines Tertiary carboxylic acid amides Pyrrolidines Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Dioxopiperazine - 2,5-dioxopiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: piperazinone

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

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HCT-116 (91556 Activities)

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Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Bacillus cereus (7522 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive；Heat sensitive；Air sensitive；Light sensitive
• Refractive Index: n20D1.54 (Predicted)
• Boil Point(°C): ~420.7° C at 760 mmHg (Predicted)
• Melt Point(°C): 189 °C
• Molecular Weight: 196.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 196.121 Da
• Monoisotopic Mass: 196.121 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 275.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1