Pyroglutamyl-phenylalanyl-leucine-4-nitroanilide - ≥97% , CAS No.85901-57-1

CAS: 85901-57-1 Cat. No.: P949889 PubChem CID: 135114

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCC(=O)N3
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• InChIKey: NLVMZXVGZDVXDA-FKBYEOEOSA-N
• INCHI: 1S/C26H31N5O6/c1-16(2)14-21(25(34)27-18-8-10-19(11-9-18)31(36)37)29-26(35)22(15-17-6-4-3-5-7-17)30-24(33)20-12-13-23(32)28-20/h3-11,16,20-22H,12-15H2,1-2H3,(H,27,34)(H,28,32)(H,29,35)(H,30,33)/t20-,21-,22-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCC(=O)N3
• Alternate CAS: 85901-57-1
• PubChem CID: 135114
• MeSH Entry Terms: pGlu-Phe-Leu-pNA;pyroglutamyl-phenylalanyl-leucine-4-nitroanilide

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: Phenylalanine and derivatives Leucine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Nitrobenzenes Anilides Pyrrolidinecarboxamides Nitroaromatic compounds N-arylamides Pyrrolidine-2-ones Fatty amides Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Leucine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Anilide - Nitrobenzene - Nitroaromatic compound - N-arylamide - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - Fatty acyl - Benzenoid - 2-pyrrolidone - Pyrrolidone - Fatty amide - Monocyclic benzene moiety - Pyrrolidine - Organic nitro compound - Secondary carboxylic acid amide - C-nitro compound - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 509.600 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 509.227 Da
• Monoisotopic Mass: 509.227 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 830.000
• 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