Telaprevir, (R)- , CAS No.923270-50-2

CAS: 923270-50-2 Cat. No.: T1016922 PubChem CID: 15940245

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5

IUPAC Name

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

InChIKey

BBAWEDCPNXPBQM-USXSPERKSA-N

INCHI

1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25+,27-,28-,30+/m0/s1

Isomères SMILES

CCC[C@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5

CAS alternatif

923270-50-2

PubChem CID

15940245

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Pyrazinecarboxamides 2-heteroaryl carboxamides N-acylpyrrolidines Pyrrolidinecarboxamides N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Ketones Azacyclic compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hybrid peptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Pyrazine carboxylic acid or derivatives - Pyrazinecarboxamide - 2-heteroaryl carboxamide - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Fatty amide - N-acyl-amine - Fatty acyl - Pyrazine - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Ketone - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through 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

Propriétés chimiques et physiques

• Poids moléculaire: 679.800 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 14
• Exact Mass: 679.406 Da
• Monoisotopic Mass: 679.406 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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