Nalpha-Benzoyl-L-isoleucyl-L-glutamyl-glycyl-L-arginine-4-nitroanilide - ≥97%, powder , CAS No.59068-47-2

CAS: 59068-47-2 Cat. No.: N1036568 PubChem CID: 11979744

GRADE & PURITY ≥97%, powder

Storage

Room temperature

Specifications

Specifications & Purity

≥97%, powder

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2
• IUPAC Name: (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• InChIKey: ZYECEUZMVSGTMR-LBDWYMBGSA-N
• INCHI: 1S/C32H43N9O9/c1-3-19(2)27(40-28(45)20-8-5-4-6-9-20)31(48)39-24(15-16-26(43)44)29(46)36-18-25(42)38-23(10-7-17-35-32(33)34)30(47)37-21-11-13-22(14-12-21)41(49)50/h4-6,8-9,11-14,19,23-24,27H,3,7,10,15-18H2,1-2H3,(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,40,45)(H,43,44)(H4,33,34,35)/t19-,23-,24-,27-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2
• Alternate CAS: 59068-47-2
• PubChem CID: 11979744
• MeSH Entry Terms: benzoyl-Ile-Glu-Gly-Arg-p-nitroanilide;Bz-Ile-Glu-Gly-Arg-pNA;chromogenic substrate S-2222;S 2222;S 2765;S-2222;S-2765

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: Glutamic acid and derivatives Isoleucine and derivatives N-acyl-alpha amino acids and derivatives Hippuric acids and derivatives Alpha amino acid amides Anilides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds N-arylamides N-acyl amines Secondary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic salts Carbonyl compounds Organic oxides Organic zwitterions Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Glutamic acid or derivatives - Isoleucine or derivatives - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Nitrobenzene - Benzamide - Benzoic acid or derivatives - Anilide - Nitroaromatic compound - Benzoyl - N-arylamide - Benzenoid - Fatty amide - Monocyclic benzene moiety - Fatty acyl - N-acyl-amine - Carboxamide group - Guanidine - Secondary carboxylic acid amide - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid - Carboximidamide - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxide - Carbonyl group - Organic oxygen compound - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organic salt - Organonitrogen compound - Organic nitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 697.700 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 19
• Exact Mass: 697.318 Da
• Monoisotopic Mass: 697.318 Da
• Topological Polar Surface Area: 293.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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