Mal-amido-PEG2-C2-amido-Ph-C2-CO-AZD - ≥98% , CAS No.1037589-69-7

CAS: 1037589-69-7 Cat. No.: M1338250 Molecular Weight: 528.55 PubChem CID: 57654311

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)NC(=O)CCOCCOCCNC(=O)CCN3C(=O)C=CC3=O
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]propoxy]ethoxy]ethyl]propanamide
• InChIKey: BJDLYWUPKGDHCF-UHFFFAOYSA-N
• INCHI: 1S/C26H32N4O8/c31-21(9-13-29-24(34)7-8-25(29)35)27-12-16-38-18-17-37-15-11-22(32)28-20-4-1-19(2-5-20)3-6-23(33)30-14-10-26(30)36/h1-2,4-5,7-8H,3,6,9-18H2,(H,27,31)(H,28,32)
• Isomeric SMILES: C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)NC(=O)CCOCCOCCNC(=O)CCN3C(=O)C=CC3=O
• Alternate CAS: 1037589-69-7
• PubChem CID: 57654311
• MeSH Entry Terms: CVX-343;PF-05231023
• Molecular Weight: 528.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Monobactams
• Alternative Parents: Anilides N-arylamides Maleimides N-substituted carboxylic acid imides Pyrrolines Dicarboximides Tertiary amines Secondary carboxylic acid amides Azetidines Amino acids and derivatives Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - Anilide - N-arylamide - Maleimide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Pyrroline - Dicarboximide - Amino acid or derivatives - Azetidine - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Dialkyl ether - Ether - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 528.600 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 528.222 Da
• Monoisotopic Mass: 528.222 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 895.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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