Tabimorelin , CAS No.193079-69-5

CAS: 193079-69-5 Cat. No.: T1356648 Molecular Weight: 528.7 PubChem CID: 9810101

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: 4.2

Names and Identifiers

• Canonical Smiles: CC(C)(CC=CC(=O)N(C)C(CC1=CC2=CC=CC=C2C=C1)C(=O)N(C)C(CC3=CC=CC=C3)C(=O)NC)N
• IUPAC Name: (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
• InChIKey: WURGZWOTGMLDJP-ZCYANPAGSA-N
• INCHI: 1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)/b16-11+/t27-,28-/m1/s1
• Isomeric SMILES: CC(C)(C/C=C/C(=O)N(C)[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N(C)[C@H](CC3=CC=CC=C3)C(=O)NC)N
• Alternate CAS: 249762-09-2,193079-69-5
• PubChem CID: 9810101
• MeSH Entry Terms: NN 703;NN-703;tabimorelin
• Molecular Weight: 528.7

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: Phenylalanine and derivatives Naphthalenes Amphetamines and derivatives N-acyl amines Tertiary carboxylic acid amides Secondary carboxylic acid amides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-dipeptide - Phenylalanine or derivatives - Alpha-amino acid or derivatives - Amphetamine or derivatives - Naphthalene - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - N-acyl-amine - Tertiary carboxylic acid amide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Organic nitrogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homopolycyclic 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: 528.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 528.31 Da
• Monoisotopic Mass: 528.31 Da
• Topological Polar Surface Area: 95.700 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 850.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1