Sovaprevir , CAS No.1001667-23-7

CAS: 1001667-23-7 Cat. No.: S1021378 Molecular Weight: 800 PubChem CID: 53362096

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 5.2

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(CC(=O)N1CCCCC1)C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• InChIKey: MHFMTUBUVQZIRE-WINRQGAFSA-N
• INCHI: 1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1
• Isomeric SMILES: CC(C)(C)[C@H](CC(=O)N1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
• Alternate CAS: 1001667-23-7
• PubChem CID: 53362096
• Molecular Weight: 800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Phenylquinolines N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides Phenylpyridines N-acylpiperidines N-acylpyrrolidines Anisoles Pyrrolidinecarboxamides Alkyl aryl ethers Cyclopropanecarboxylic acids and derivatives Benzene and substituted derivatives Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Phenylquinoline - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - 2-phenylpyridine - Alpha-amino acid or derivatives - Quinoline - N-acyl-piperidine - Anisole - N-acylpyrrolidine - Phenol ether - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Piperidine - Pyridine - Organic sulfonic acid or derivatives - Tertiary carboxylic acid amide - Aminosulfonyl compound - Pyrrolidine - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Ether - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 800.000 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 14
• Exact Mass: 799.361 Da
• Monoisotopic Mass: 799.361 Da
• Topological Polar Surface Area: 173.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1610.000
• 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: 1