Coblopasvir - ≥97% , CAS No.1312608-46-0

CAS: 1312608-46-0 Cat. No.: C1289131 Formula: C₄₁H₅₀N₈O₈ Molecular Weight: 782.9

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=C5C(=C(C=C4)C6=CN=C(N6)[C@@H]7CCCN7C(=O)[C@H](C(C)C)NC(=O)OC)OCO5)NC(=O)OC
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• InChIKey: JBYJTCVXUMWTJJ-YRCZKMHPSA-N
• INCHI: 1S/C41H50N8O8/c1-22(2)32(46-40(52)54-5)38(50)48-17-7-9-30(48)36-42-19-28(44-36)25-13-11-24(12-14-25)26-15-16-27(35-34(26)56-21-57-35)29-20-43-37(45-29)31-10-8-18-49(31)39(51)33(23(3)4)47-41(53)55-6/h11-16,19-20,22-23,30-33H,7-10,17-18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/t30-,31-,32-,33-/m0/s1
• Molecular Weight: 782.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Alpha amino acid amides Phenylimidazoles Benzodioxoles N-acylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Methylcarbamates Acetals Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - 5-phenylimidazole - 4-phenylimidazole - Benzodioxole - N-acylpyrrolidine - Monocyclic benzene moiety - Benzenoid - Methylcarbamate - Azole - Imidazole - Pyrrolidine - Tertiary carboxylic acid amide - Carbamic acid ester - Heteroaromatic compound - Carboxamide group - Acetal - Organoheterocyclic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 782.900 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 782.375 Da
• Monoisotopic Mass: 782.375 Da
• Topological Polar Surface Area: 193.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1410.000
• 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