Relebactam(MK-7655) - Moligand™, ≥97% , CAS No.1174018-99-5

CAS: 1174018-99-5 Cat. No.: R172304 Summenformel: C₁₂H₂₀N₄O₆S Molekulargewicht: 348.375 EG-Nummer: 112-516-4 PubChem CID: 44129647

GRADE & PURITY Moligand™, ≥97%

Synonyms

MFCD28502833 | [(2S,5R)-7-OXO-2-[(PIPERIDIN-4-YL)CARBAMOYL]-1,6-DIAZABICYCLO[3.2.1]OCTAN-6-YL]OXIDANESULFONIC ACID | FT-0652740 | RELEBACTAM [MI] | MK-7655 | (-)-Relebactam anhydrous | F0001-0010 | 1OQF7TT3PF | 1174018-99-5 | Q27252695 | EX-A864 | NCGC002

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

MFCD28502833 | [(2S,5R)-7-OXO-2-[(PIPERIDIN-4-YL)CARBAMOYL]-1,6-DIAZABICYCLO[3.2.1]OCTAN-6-YL]OXIDANESULFONIC ACID | FT-0652740 | RELEBACTAM [MI] | MK-7655 | (-)-Relebactam anhydrous | F0001-0010 | 1OQF7TT3PF | 1174018-99-5 | Q27252695 | EX-A864 | NCGC002

Spezifikationen & Reinheit

Moligand™, ≥97%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504770270
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770270
• Kanonisches Lächeln: C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3
• IUPAC Name: [(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• InChIKey: SMOBCLHAZXOKDQ-ZJUUUORDSA-N
• INCHI: 1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
• Isomere SMILES: C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3
• PubChem CID: 44129647
• Molekulargewicht: 348.375

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Piperidinecarboxamides 1,3-diazepanes Imidazolidinones Organic sulfuric acids and derivatives Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Piperidinecarboxamide - 2-piperidinecarboxamide - 1,3-diazepane - Diazepane - Imidazolidinone - Piperidine - Imidazolidine - Organic sulfuric acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO and water, insoluble in ethanol
• Molekulargewicht: 348.380 g/mol
• XLogP3: -3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 348.11 Da
• Monoisotopic Mass: 348.11 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 585.000
• 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