2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid (1-dimethylcarbamoyl-2,2-dimethyl-propyl)-amide , CAS No.235784-88-0

CAS: 235784-88-0 Cat. No.: F668098 Peso molecular: 329.43 PubChem CID: 159596

Synonyms

BB-3497 | BB 3497 | 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE | Hexanamide, N-((1S)-1-((dimethylamino)carbonyl)-2,2-dimethylpropyl)-2-((formylhydroxyamino)methyl)-, (2R)- | 1g27 | BB3497 | DTXSID801782

Storage

Room temperature

Specifications

Sinónimos

BB-3497 | BB 3497 | 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2, 2-DIMETHYL-PROPYL)-AMIDE | Hexanamide, N-((1S)-1-((dimethylamino)carbonyl)-2, 2-dimethylpropyl)-2-((formylhydroxyamino)methyl)-, (2R)- | 1g27 | BB3497 | DTXSID801782

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 1.8

Nombres e identificadores

• Sonrisas canónicas: CCCCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C
• IUPAC Name: (2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
• InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
• INCHI: 1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
• Isómeros SMILES: CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
• PubChem CID: 159596
• Peso molecular: 329.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Beta amino acids and derivatives N-acyl amines Tertiary carboxylic acid amides Secondary carboxylic acid amides Hydroxamic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hybrid peptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Tertiary carboxylic acid amide - Hydroxamic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Descripción: 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

Objetivos asociados (humanos)

PDF Tchem Peptide deformylase, mitochondrial (3 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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MME Tclin Neprilysin (838 Activities)

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PDF Tchem Peptide deformylase mitochondrial (169 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

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MMP7 Tchem Matrix metalloproteinase 7 (1073 Activities)

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MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

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Objetivos asociados (no humanos)

def Peptide deformylase (54 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mmp2 Matrix metalloproteinase-2 (12 Activities)

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Streptococcus pneumoniae (31063 Activities)

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Moraxella catarrhalis (3334 Activities)

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Escherichia coli (133304 Activities)

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Haemophilus influenzae (8812 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 329.430 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 329.231 Da
• Monoisotopic Mass: 329.231 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 405.000
• 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