Netropsin , CAS No.1438-30-8

CAS: 1438-30-8 Cat. No.: N1366894 Molecular Weight: 503.39 EC Number: 634-294-2 PubChem CID: 4461

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)N
• IUPAC Name: N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
• InChIKey: IDBIFFKSXLYUOT-UHFFFAOYSA-N
• INCHI: 1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)
• Isomeric SMILES: CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)N
• WGK Germany: 3
• RTECS: DW2973000
• PubChem CID: 4461
• UN Number: 2811
• Molecular Weight: 503.39

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: Pyrrole carboxamides N-arylamides 2-heteroaryl carboxamides N-methylpyrroles Heteroaromatic compounds Secondary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - N-arylamide - N-methylpyrrole - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Azacycle - Carboxylic acid amidine - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amidine - Carboximidamide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic 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

• Melt Point(°C): 168-172°C
• Molecular Weight: 430.500 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 430.219 Da
• Monoisotopic Mass: 430.219 Da
• Topological Polar Surface Area: 211.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 723.000
• 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