Ceronapril , CAS No.111223-26-8

CAS: 111223-26-8 Cat. No.: C1339159 Fórmula: C₂₁H₃₃N₂O₆P Peso molecular: 440.5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: C1C[C@H](N(C1)C(=O)[C@H](CCCCN)OP(=O)(CCCCC2=CC=CC=C2)O)C(=O)O
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carboxylic acid
• InChIKey: IFYLTXNCFVRALQ-OALUTQOASA-N
• INCHI: 1S/C21H33N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,9-10,18-19H,4-8,11-16,22H2,(H,25,26)(H,27,28)/t18-,19-/m0/s1
• Peso molecular: 440.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids Pyrrolidine carboxylic acids N-acylpyrrolidines Phosphonic acid esters Benzene and substituted derivatives Monosaccharides Tertiary carboxylic acid amides Organic phosphonic acids Amino acids Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Monoalkylamines Organophosphorus compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Proline or derivatives - N-acyl-l-alpha-amino acid - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Monosaccharide - Phosphonic acid ester - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Organophosphonic acid - Organophosphonic acid derivative - Amino acid - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary aliphatic amine - Organophosphorus compound - Amine - Carbonyl group - Primary amine - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Propiedades químicas y físicas

• Peso molecular: 440.500 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 440.208 Da
• Monoisotopic Mass: 440.208 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 596.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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