Relebactam - Moligand™, 10mM in DMSO , CAS No.1174018-99-5

CAS: 1174018-99-5 Cat. No.: R420781 Formule: C₁₂H₂₀N₄O₆S Poids moléculaire: 348.375 Numéro CE: 112-516-4 PubChem CID: 44129647

QUALITÉ & PURETÉ Moligand™, 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Spécifications

Synonymes

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

Spécifications et pureté

Moligand™, 10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Noms et identifiants

Pubchem Sid

528766938

Sourires canoniques

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

Isomères SMILES

C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3

PubChem CID

44129647

Poids moléculaire

348.375

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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