cefpimizole - Moligand™ , CAS No.84880-03-5

CAS: 84880-03-5 Cat. No.: C608457 PubChem CID: 68597

GRADE & PURITY Moligand™

Synonyms

CEFPIMIZOLE [WHO-DD] | U 63196 | 1-{[(6R,7R)-2-carboxy-7-{[(2R)-2-{[(5-carboxy-1H-imidazol-4-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-(2-sulfonatoethyl)pyridin-1-ium | U 631

Storage

Room temperature

Specifications

Sinónimos

CEFPIMIZOLE [WHO-DD] | U 63196 | 1-{[(6R,7R)-2-carboxy-7-{[(2R)-2-{[(5-carboxy-1H-imidazol-4-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-(2-sulfonatoethyl)pyridin-1-ium | U 631

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Nombres e identificadores

• Sonrisas canónicas: O=C([C@@H](c1ccccc1)NC(=O)c1nc[nH]c1C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccc(cc1)CCS(=O)(=O)[O-]
• IUPAC Name: 2-[1-[[(6R,7R)-2-carboxy-7-[[(2R)-2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-yl]ethanesulfonate
• InChIKey: LNZMRLHZGOBKAN-KAWPREARSA-N
• INCHI: 1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1
• Isómeros SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)O)C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-]
• PubChem CID: 68597

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Cephalosporins N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides 2-heteroaryl carboxamides Carbonylimidazoles Dicarboxylic acids and derivatives 1,3-thiazines Pyridinium derivatives Alkanesulfonic acids Sulfonyls Tertiary carboxylic acid amides Heteroaromatic compounds Vinylogous amides Organosulfonic acids Secondary carboxylic acid amides Azetidines Azacyclic compounds Dialkylthioethers Thiohemiaminal derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha peptide - Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Phenylacetamide - Cephem - 2-heteroaryl carboxamide - Imidazole-4-carbonyl group - Meta-thiazine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Pyridine - Pyridinium - Benzenoid - Alkanesulfonic acid - Vinylogous amide - Azole - Beta-lactam - Heteroaromatic compound - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary carboxylic acid amide - Lactam - Secondary carboxylic acid amide - Azetidine - Carboxamide group - Thioether - Dialkylthioether - Azacycle - Hemithioaminal - Organoheterocyclic compound - Carboxylic acid - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 670.700 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 670.115 Da
• Monoisotopic Mass: 670.115 Da
• Topological Polar Surface Area: 277.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Preguntas frecuentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 84880-03-5. InChIKey LNZMRLHZGOBKAN-KAWPREARSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.