L-Lysinamide, D-valyl-L-leucyl-N-(4-nitrophenyl)- , CAS No.63589-93-5

CAS: 63589-93-5 Cat. No.: L669090 Molecular Weight: 478.6

Synonyms

BP826B3J9M | L-Lysinamide, D-valyl-L-leucyl-N-(4-nitrophenyl)- | S-2251 | D-Val-Leu-Lys-pNA (hydrochloride) | Valyl-leucyl-lysine 4-nitroanilide | L-Lysinamide, D-valyl-L-leucyl-N-(4-nitrophenyl)-, dihydrochloride | Val-leu-lys 4-nitroanilide | UNII-BP826

Storage

Room temperature

Specifications

Synonyms

BP826B3J9M | L-Lysinamide, D-valyl-L-leucyl-N-(4-nitrophenyl)- | S-2251 | D-Val-Leu-Lys-pNA (hydrochloride) | Valyl-leucyl-lysine 4-nitroanilide | L-Lysinamide, D-valyl-L-leucyl-N-(4-nitrophenyl)-, dihydrochloride | Val-leu-lys 4-nitroanilide | UNII-BP826

Storage

Room temperature

Product Properties

• ALogP: 2

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C(C)C)N
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide
• InChIKey: CAJXYXPLLJDEOB-SLFFLAALSA-N
• INCHI: 1S/C23H38N6O5/c1-14(2)13-19(28-23(32)20(25)15(3)4)22(31)27-18(7-5-6-12-24)21(30)26-16-8-10-17(11-9-16)29(33)34/h8-11,14-15,18-20H,5-7,12-13,24-25H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19-,20+/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H](C(C)C)N
• Molecular Weight: 478.6
• Reaxy-Rn: 3024272
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3024272&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 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Leucine and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Anilides Nitrobenzenes N-arylamides Nitroaromatic compounds N-acyl amines Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Monoalkylamines Organic zwitterions Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Leucine or derivatives - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Organic oxide - Primary aliphatic amine - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Primary amine - Amine - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

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)

PLG Tclin Plasminogen (1 Activities)

Discover Target: PLG

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 478.600 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 478.29 Da
• Monoisotopic Mass: 478.29 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 673.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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