Galnon - ≥95% , CAS No.475115-35-6

CAS: 475115-35-6 Cat. No.: G1361403 Molecular Weight: 678.83 PubChem CID: 5311268

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
• InChIKey: IKNOZZKXIDSTRN-PXLJZGITSA-N
• INCHI: 1S/C40H46N4O6/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48)/t34-,35-/m0/s1
• Isomeric SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
• PubChem CID: 5311268
• Molecular Weight: 678.83

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: Fluorenes N-acyl-alpha amino acids and derivatives Alpha amino acid amides Coumarins and derivatives 1-benzopyrans N-arylamides Pyranones and derivatives Fatty amides Heteroaromatic compounds Carbamate esters Lactones Secondary carboxylic acid amides Oxacyclic compounds Monoalkylamines Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Fluorene - Alpha-amino acid amide - Coumarin - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzopyran - 1-benzopyran - N-arylamide - Pyranone - Pyran - Fatty acyl - Fatty amide - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Lactone - Amino acid or derivatives - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Primary amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organonitrogen compound - Primary aliphatic amine - 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: 678.800 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 678.342 Da
• Monoisotopic Mass: 678.342 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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