Trandolaprilat Monohydrate , CAS No.951393-55-8

CAS: 951393-55-8 Cat. No.: T351486 Formula: C₂₂H₃₂N₂O₆ Peso molecolare: 420.5 PubChem CID: 45040562

Synonyms

Trandolaprilat Monohydrate | HY-A0116A | (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid Monohydrate | DTXSID30662211 | (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-Carboxy-3-phenylpropyl]amino}propanoyl]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Trandolaprilat Monohydrate is a metabolite of Trandolapril , which is an anti-hypertensive.

Specifiche

Sinonimi

Trandolaprilat Monohydrate | HY-A0116A | (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid Monohydrate | DTXSID30662211 | (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-Carboxy-3-phenylpropyl]amino}propanoyl]

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

INHIBITOR

Nomi e identificatori

Sorrisi canonici

CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O.O

IUPAC Name

(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrate

InChIKey

RCVUTQVXMHPLKS-CNTNIUBLSA-N

INCHI

1S/C22H30N2O5.H2O/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29;/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29);1H2/t14-,16+,17-,18-,19-;/m0./s1

Isomeri SMILES

C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O.O

PubChem CID

45040562

Peso molecolare

420.5

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-L-alpha-amino acids Alpha amino acid amides L-alpha-amino acids Indoles and derivatives Pyrrolidine carboxylic acids N-acylpyrrolidines Aralkylamines Benzene and substituted derivatives Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Indole or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid - Secondary aliphatic amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Amine - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO and Methanol
• Punto di fusione (°C): 132-134° C
• Peso molecolare: 420.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 420.226 Da
• Monoisotopic Mass: 420.226 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 604.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

XLogP3