Remikiren - ≥95% , CAS No.126222-34-2

CAS: 126222-34-2 Cat. No.: R1050414 PubChem CID: 6324659

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)S(=O)(=O)CC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3CCCCC3)C(C(C4CC4)O)O
• IUPAC Name: (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
• InChIKey: UXIGZRQVLGFTOU-VQXQMPIVSA-N
• INCHI: 1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
• Isomeric SMILES: CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3CCCCC3)[C@H]([C@H](C4CC4)O)O
• Alternate CAS: 126222-34-2
• PubChem CID: 6324659
• MeSH Entry Terms: (S)-alpha-((S)-alpha-((t-butylsulfonyl)methyl)hydrocinnamamido)-N-((1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl)imidazole-4-propionamide;remikiren;Ro 42-5892;Ro-42-5892

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 Histidine 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: Histidine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Benzene and substituted derivatives Fatty amides Sulfones Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols 1,2-diols Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Sulfone - Sulfonyl - 1,2-diol - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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: 630.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 16
• Exact Mass: 630.345 Da
• Monoisotopic Mass: 630.345 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1030.000
• 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