Ppack - ≥97% , CAS No.71142-71-7

CAS: 71142-71-7 Cat. No.: P1359298 PubChem CID: 5311176

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)CCl
• IUPAC Name: (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• InChIKey: KWPACVJPAFGBEQ-IKGGRYGDSA-N
• INCHI: 1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1
• Isomeric SMILES: C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
• Alternate CAS: 71142-71-7
• PubChem CID: 5311176
• MeSH Entry Terms: D-Phe-Pro-Arg CH2Cl;D-phenylalanine-proline-arginine methyl chloride;Phe-Pro-Arg-methyl chloride;phenylalanyl-prolyl-arginine methyl chloride;phenylalanyl-prolyl-arginine methyl chloride, dihydrochloride

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: Proline and derivatives Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines Aralkylamines Alpha-chloroketones Tertiary carboxylic acid amides Guanidines Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl chlorides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Pyrrolidine - Alpha-haloketone - Alpha-chloroketone - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Guanidine - Ketone - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Alkyl chloride - Organic oxygen compound - Primary aliphatic amine - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Primary amine - Amine - Organic oxide - Hydrocarbon derivative - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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: 451.000 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 450.215 Da
• Monoisotopic Mass: 450.215 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 649.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 71142-71-7. InChIKey KWPACVJPAFGBEQ-IKGGRYGDSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.