benazeprilat - Moligand™ , Inhibitor of Angiotensin-converting enzyme, CAS No.89747-91-1, Inhibitor of Angiotensin-converting enzyme

CAS: 89747-91-1 Cat. No.: B607985 PubChem CID: 5463984

GRADE & PURITY Moligand™

Synonyms

Q27075017 | 1H-1-Benzazepine-1-acetic acid, 3-(((1S)-1-carboxy-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (3S)- | 1H-1-Benzazepine-1-aceticacid, 3-[[(1S)-1-carboxy-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-, (3S)- | 2-((S)-1-(carboxymethyl)-2-o

Storage

Room temperature

Specifications

同義語

Q27075017 | 1H-1-Benzazepine-1-acetic acid, 3-(((1S)-1-carboxy-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (3S)- | 1H-1-Benzazepine-1-aceticacid, 3-[[(1S)-1-carboxy-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-, (3S)- | 2-((S)-1-(carboxymethyl)-2-o

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of Angiotensin-converting enzyme

名前と識別子

• カノニカル・スマイル: OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)N[C@H](C(=O)O)CCc1ccccc1
• IUPAC Name: (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
• InChIKey: MADRIHWFJGRSBP-ROUUACIJSA-N
• INCHI: 1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1
• 異性体SMILES: C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCC3=CC=CC=C3)C(=O)O)CC(=O)O
• PubChem CID: 5463984

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Benzazepines L-alpha-amino acids Aralkylamines Azepines Benzene and substituted derivatives Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Amino acids Lactams Azacyclic compounds Carboxylic acids Dialkylamines Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Benzazepine - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Azepine - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Tertiary carboxylic acid amide - Amino acid - Amino acid or derivatives - Lactam - Carboxamide group - Organoheterocyclic compound - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• 説明: 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

関連ターゲット（人間）

ACE Tclin Angiotensin-converting enzyme (1 Activities)

Discover Target: ACE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

化学的性質と物理的性質

• 分子量: 396.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 396.169 Da
• Monoisotopic Mass: 396.169 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 590.000
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 89747-91-1. InChIKey MADRIHWFJGRSBP-ROUUACIJSA-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.