enkephalin, Pen(2,5)-4-chloro-Phe(4)- - ≥95% , CAS No.122507-47-5

CAS: 122507-47-5 Cat. No.: E990311 PubChem CID: 159564

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=C(C=C2)Cl)NC(=O)C(CC3=CC=C(C=C3)O)N)C
• IUPAC Name: (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-chlorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
• InChIKey: VTVUYFFDQHWCTJ-WMIMKTLMSA-N
• INCHI: 1S/C30H38ClN5O7S2/c1-29(2)23(35-25(39)20(32)13-16-7-11-19(37)12-8-16)27(41)33-15-22(38)34-21(14-17-5-9-18(31)10-6-17)26(40)36-24(28(42)43)30(3,4)45-44-29/h5-12,20-21,23-24,37H,13-15,32H2,1-4H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t20-,21-,23-,24-/m0/s1
• Isomeric SMILES: CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=C(C=C2)Cl)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C
• Alternate CAS: 122507-47-5
• PubChem CID: 159564
• MeSH Entry Terms: (D-Pen(2)-pCl-Phe(4)-D-Pen(5))enkephalin;2,5-Pen-4-(4-chloro-Phe)-enkephalin;2,5-penicillamine-4-(4-chlorophenylalanine)-enkephalin;DPDP(Cl)E;enkephalin, D-Pen(2), D-Pen(5), p-Cl-Phe(4);enkephalin, Pen(2,5)-4-chloro-Phe(4)-;enkephalin, penicillamine(2,5)-

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: Cyclic peptides Tyrosine and derivatives Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Macrolactams Alpha amino acid amides Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Chlorobenzenes Aryl chlorides Fatty amides Secondary carboxylic acid amides Amino acids Organic disulfides Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Organopnictogen compounds Organochlorides Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Aralkylamine - Phenol - Aryl chloride - Fatty amide - Aryl halide - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Amino acid - Organic disulfide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Organopnictogen compound - Primary aliphatic amine - 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: 680.200 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 679.19 Da
• Monoisotopic Mass: 679.19 Da
• Topological Polar Surface Area: 251.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1080.000
• 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