Ilepatril , Neprilysin inhibitor, CAS No.473289-62-2, Neprilysin inhibitor

CAS: 473289-62-2 Cat. No.: I340233 Fórmula: C₂₂H₂₈N₂O₅S Peso molecular: 432.53

Synonyms

DTXSID7047356 | AVE7688 | AVE-7688 | NCGC00247958-01 | Q27262589 | (4S,7S,12bR)-7-((S)-2-(acetylthio)-3-methylbutanamido)-6-oxo-1,2,3,4,6,7,8,12b-octahydrobenzo[c]pyrido[1,2-a]azepine-4-carboxylic acid | 5N1YAP5FCM | SCHEMBL171139 | UNII-5N1YAP5FCM | Ilep

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID7047356 | AVE7688 | AVE-7688 | NCGC00247958-01 | Q27262589 | (4S,7S,12bR)-7-((S)-2-(acetylthio)-3-methylbutanamido)-6-oxo-1,2,3,4,6,7,8,12b-octahydrobenzo[c]pyrido[1,2-a]azepine-4-carboxylic acid | 5N1YAP5FCM | SCHEMBL171139 | UNII-5N1YAP5FCM | Ilep

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Tipo de ação

INHIBITOR

Mecanismo de ação

Neprilysin inhibitor

Propriedades do produto

ALogP

3

Nomes e identificadores

Sorrisos canónicos

CC(C)C(C(=O)NC1CC2=CC=CC=C2C3CCCC(N3C1=O)C(=O)O)SC(=O)C

IUPAC Name

(4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

InChIKey

FXKFFTMLFPWYFH-RDGPPVDQSA-N

INCHI

1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1

SMILES isoméricas

CC(C)[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2[C@H]3CCC[C@H](N3C1=O)C(=O)O)SC(=O)C

Peso molecular

432.53

Reaxy-Rn

14559431

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14559431&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Benzazepines Piperidinecarboxylic acids Azepines Benzenoids N-acyl amines Tertiary carboxylic acid amides Thioesters Lactams Carbothioic S-esters Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Benzazepine - Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Azepine - Fatty amide - N-acyl-amine - Fatty acyl - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carbothioic s-ester - Secondary carboxylic acid amide - Thiocarboxylic acid ester - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Sulfenyl compound - Thiocarboxylic acid or derivatives - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 432.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 432.172 Da
• Monoisotopic Mass: 432.172 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 697.000
• 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