PF-03550096 , CAS No.910376-39-5

CAS: 910376-39-5 Cat. No.: P998567 PubChem CID: 24857887

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.

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(C(=O)N)NC(=O)N1C2=CC=CC=C2N(C1=O)CCC(C)(C)O
• IUPAC Name: N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
• InChIKey: GGNIFXBIJCNXCT-CQSZACIVSA-N
• INCHI: 1S/C19H28N4O4/c1-18(2,3)14(15(20)24)21-16(25)23-13-9-7-6-8-12(13)22(17(23)26)11-10-19(4,5)27/h6-9,14,27H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t14-/m1/s1
• Isomeric SMILES: CC(C)(C)[C@@H](C(=O)N)NC(=O)N1C2=CC=CC=C2N(C1=O)CCC(C)(C)O
• Alternate CAS: 910376-39-5
• PubChem CID: 24857887
• MeSH Entry Terms: N-((1S)-1-(aminocarbonyl)-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide;PF-03550096

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 N-carbamoyl-alpha amino acids 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: N-carbamoyl-alpha amino acids and derivatives
• Alternative Parents: Valine and derivatives Benzimidazoles Carbonylimidazoles Benzenoids Fatty amides N-substituted imidazoles Heteroaromatic compounds Tertiary alcohols Ureas Primary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid or derivatives - Valine or derivatives - Benzimidazole - Imidazole-1-carbonyl group - Fatty amide - N-substituted imidazole - Benzenoid - Fatty acyl - Azole - Imidazole - Tertiary alcohol - Heteroaromatic compound - Primary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Urea - Organoheterocyclic compound - Azacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.
• 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: 376.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 376.211 Da
• Monoisotopic Mass: 376.211 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 599.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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