Skf 107457 , CAS No.126333-28-6

CAS: 126333-28-6 Cat. No.: S1279907 Formula: C₂₉H₄₇N₅O₇ Peso molecolare: 577.7

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Specifications

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Tipo di azione

INHIBITOR

Nomi e identificatori

• Sorrisi canonici: C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)N
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
• InChIKey: IUDCAKKZLXFOQA-QJAPXLAMSA-N
• INCHI: 1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1
• Peso molecolare: 577.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Dipeptides Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid esters Alpha amino acid amides Alanine and derivatives Amphetamines and derivatives Fatty acid esters N-acyl amines Methyl esters Secondary carboxylic acid amides Secondary alcohols Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hybrid peptide - Alpha-dipeptide - Alpha-amino acid ester - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Benzenoid - N-acyl-amine - Methyl ester - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Primary aliphatic amine - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through 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

Proprietà chimiche e fisiche

• Peso molecolare: 577.700 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 17
• Exact Mass: 577.348 Da
• Monoisotopic Mass: 577.348 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 876.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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

Domande frequenti

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