Perindopril Benzyl Ester - ≥96% , CAS No.122454-52-8

CAS: 122454-52-8 Cat. No.: P341942 Molecular Weight: 458.59 PubChem CID: 14046111

GRADE & PURITY ≥96%

Synonyms

benzyl 1-[2-(1-ethoxycarbonylbutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate | DTXSID60554973 | Benzyl 1-{2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl}octahydro-1H-indole-2-carboxylate (non-preferred name) | 1-[2-[(1-ethoxy-1-oxopen

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Perindopril Benzyl Ester is a derivative of Perindopril.

Specifications

Synonyms

benzyl 1-[2-(1-ethoxycarbonylbutylamino)propanoyl]-2, 3, 3a, 4, 5, 6, 7, 7a-octahydroindole-2-carboxylate | DTXSID60554973 | Benzyl 1-{2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl}octahydro-1H-indole-2-carboxylate (non-preferred name) | 1-[2-[(1-ethoxy-1-oxopen

Specifications & Purity

≥96%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488198580
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198580
• Canonical Smiles: CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl 1-[2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
• InChIKey: ZNAYHAPFFQRGES-UHFFFAOYSA-N
• INCHI: 1S/C26H38N2O5/c1-4-11-21(25(30)32-5-2)27-18(3)24(29)28-22-15-10-9-14-20(22)16-23(28)26(31)33-17-19-12-7-6-8-13-19/h6-8,12-13,18,20-23,27H,4-5,9-11,14-17H2,1-3H3
• Isomeric SMILES: CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)OCC3=CC=CC=C3
• PubChem CID: 14046111
• Molecular Weight: 458.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Alpha amino acid esters N-acyl-alpha amino acids Alpha amino acid amides Benzyloxycarbonyls Indoles and derivatives Pyrrolidine carboxylic acids N-acylpyrrolidines Fatty acid esters Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Carboxylic acid esters Dialkylamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha peptide - Alpha-amino acid ester - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Indole or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - N-acylpyrrolidine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Dicarboxylic acid or derivatives - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Carboxylic acid ester - Carboxamide group - Amino acid or derivatives - Secondary amine - Organoheterocyclic compound - Secondary aliphatic amine - Azacycle - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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: 458.600 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 458.278 Da
• Monoisotopic Mass: 458.278 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 663.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1