Biphalin , CAS No.83916-01-2

CAS: 83916-01-2 Cat. No.: B997223 PubChem CID: 5487663

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N)NC(=O)C(CC4=CC=C(C=C4)O)N
• IUPAC Name: (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
• InChIKey: DESSEGDLRYOPTJ-VRANXALZSA-N
• INCHI: 1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1
• Isomeric SMILES: C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
• Alternate CAS: 83916-01-2
• PubChem CID: 5487663
• MeSH Entry Terms: (Tyr-Ala-Gly-Phe-NH2)2;(tyrosyl-alanyl-glycyl-phenylalaninamide)dimer;biphalin;bis(Tyr-Ala-Gly-PheNH2)hydrazide;bis(tyrosyl-alanyl-glycyl-phenylalaninamide)hydrazide;D-ENK;D-ENK-O;DALA(2)

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: Tyrosine and derivatives Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Amphetamines and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Fatty amides Diacylhydrazines Secondary carboxylic acid amides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Benzenoid - Fatty acyl - Diacylhydrazine - Monocyclic benzene moiety - Fatty amide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid hydrazide - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Primary amine - 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: 909.000 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 22
• Exact Mass: 908.418 Da
• Monoisotopic Mass: 908.418 Da
• Topological Polar Surface Area: 325.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1490.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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