Ruzasvir , CAS No.1613081-64-3

CAS: 1613081-64-3 Cat. No.: R1283384 Summenformel: C₄₉H₅₅FN₁₀O₇S Molekulargewicht: 947.1 EG-Nummer: 813-866-7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C(=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)F)C9=CN=C(S9)C1CC1)NC(=O)OC

IUPAC Name

methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

InChIKey

AXWDHVUJXNOWCC-RAEGKSCOSA-N

INCHI

1S/C49H55FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47H,7-12,15-16H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/t34-,35-,40-,41-,47-/m0/s1

Molekulargewicht

947.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 Indoles N-acylpyrrolidines 2,5-disubstituted thiazoles Aryl fluorides Benzenoids Tertiary carboxylic acid amides Pyrroles Methylcarbamates Imidazoles Heteroaromatic compounds Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - Indole - Indole or derivatives - N-acylpyrrolidine - 2,5-disubstituted 1,3-thiazole - Aryl fluoride - Aryl halide - Benzenoid - Methylcarbamate - Azole - Imidazole - Heteroaromatic compound - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Thiazole - Carbamic acid ester - Carbonic acid derivative - Carboxamide group - Oxacycle - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 947.100 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 946.396 Da
• Monoisotopic Mass: 946.396 Da
• Topological Polar Surface Area: 230.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1840.000
• 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