Akt/SKG Substrate Peptide , CAS No.276680-69-4

CAS: 276680-69-4 Cat. No.: A1262101 Molecular Weight: 817.95 PubChem CID: 10440446

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)O
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• InChIKey: XXOREQHVEARXEP-WDKSWFFASA-N
• INCHI: 1S/C36H59N13O9/c1-19(28(51)44-20(2)29(52)48-27(21(3)50)32(55)47-25(34(57)58)18-22-10-5-4-6-11-22)45-30(53)24(13-8-16-43-36(40)41)46-31(54)26-14-9-17-49(26)33(56)23(37)12-7-15-42-35(38)39/h4-6,10-11,19-21,23-27,50H,7-9,12-18,37H2,1-3H3,(H,44,51)(H,45,53)(H,46,54)(H,47,55)(H,48,52)(H,57,58)(H4,38,39,42)(H4,40,41,43)/t19-,20-,21+,23-,24-,25-,26-,27-/m0/s1
• Isomeric SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)O
• PubChem CID: 10440446
• Molecular Weight: 817.95

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: Phenylalanine and derivatives N-acyl-L-alpha-amino acids Proline and derivatives Alpha amino acid amides Alanine and derivatives Phenylpropanoic acids Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines N-acyl amines Tertiary carboxylic acid amides Guanidines Secondary alcohols Amino acids Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Azacyclic compounds Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Proline or derivatives - Alpha-amino acid amide - Alanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-acyl-amine - Fatty acyl - Monocyclic benzene moiety - Fatty amide - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Secondary carboxylic acid amide - Amino acid - Guanidine - Carboxamide group - Secondary alcohol - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Primary aliphatic amine - Alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 817.900 g/mol
• XLogP3: -5.600
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 23
• Exact Mass: 817.456 Da
• Monoisotopic Mass: 817.456 Da
• Topological Polar Surface Area: 378.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1480.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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