Hetacillin potassium , Penicillin-binding protein inhibitor, CAS No.26939-80-0, Penicillin-binding protein inhibitor

CAS: 26939-80-0 Cat. No.: H671161 Summenformel: C₁₉H₂₂KN₃O₄S Molekulargewicht: 427.6

Synonyms

HETACILLIN POTASSIUM | HETACILLIN POTASSIUM [GREEN BOOK] | 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2,2-dimethyl-5-oxo-4-phenyl-imidazolinyl)-3,3-dimethyl-7-oxo-, monopotassium salt | EINECS 226-182-3 | potassium 6beta-[(4R)-2,2-dimethyl-5-

Storage

Room temperature

Specifications

Synonyme

HETACILLIN POTASSIUM | HETACILLIN POTASSIUM [GREEN BOOK] | 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2,2-dimethyl-5-oxo-4-phenyl-imidazolinyl)-3,3-dimethyl-7-oxo-, monopotassium salt | EINECS 226-182-3 | potassium 6beta-[(4R)-2,2-dimethyl-5-

Storage

Room temperature

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Penicillin-binding protein inhibitor

Namen und Kennungen

Kanonisches Lächeln

CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[K+]

IUPAC Name

potassium;(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

InChIKey

QRSPJBLLJXVPDD-XFAPPKAWSA-M

INCHI

1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1

Isomere SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[K+]

Molekulargewicht

427.6

Reaxy-Rn

5403821

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5403821&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Lactams
      • Subclass Beta lactams
        • Ebene5 Penams
          • Ebene6 Penicillins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Penams
• Direct Parent: Penicillins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives Imidazolidinones Benzene and substituted derivatives Thiazolidines Tertiary carboxylic acid amides Amino acids Azetidines Carboxylic acid salts Thiohemiaminal derivatives Azacyclic compounds Monocarboxylic acids and derivatives Dialkylthioethers Dialkylamines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic potassium salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Penicillin - Phenylimidazolidine - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Tertiary carboxylic acid amide - Thiazolidine - Amino acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid salt - Amino acid - Thioether - Organic alkali metal salt - Azacycle - Secondary amine - Dialkylthioether - Hemithioaminal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Organic salt - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic zwitterion - Organic potassium salt - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].
• External Descriptors: organic potassium salt

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

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NR1I2 Tchem Pregnane X receptor (6667 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 427.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 427.097 Da
• Monoisotopic Mass: 427.097 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 695.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3