Ciraparantag - ≥98% , CAS No.1438492-26-2

CAS: 1438492-26-2 Cat. No.: C1025308 Molecular Weight: 512.7 PubChem CID: 71576543

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Product Properties

• ALogP: -4

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCCNC(=O)C(CCCN=C(N)N)N)CCCNC(=O)C(CCCN=C(N)N)N
• IUPAC Name: (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide
• InChIKey: HRDUUSCYRPOMSO-ROUUACIJSA-N
• INCHI: 1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1
• Isomeric SMILES: C1CN(CCN1CCCNC(=O)[C@H](CCCN=C(N)N)N)CCCNC(=O)[C@H](CCCN=C(N)N)N
• Alternate CAS: 1438492-26-2
• PubChem CID: 71576543
• MeSH Entry Terms: ciraparantag;PER977
• Molecular Weight: 512.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: N-alkylpiperazines N-acyl amines Trialkylamines Secondary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-alkylpiperazine - 1,4-diazinane - Fatty amide - N-acyl-amine - Piperazine - Fatty acyl - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboximidamide - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl group - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aliphatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 512.700 g/mol
• XLogP3: -4.000
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 18
• Exact Mass: 512.402 Da
• Monoisotopic Mass: 512.402 Da
• Topological Polar Surface Area: 246.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 629.000
• 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