Ethyl4-ethoxy-6-methylnicotinate , CAS No.37056

CAS: 37056 Cat. No.: E995842 Molecular Weight: 1101.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCC(=O)N7
• IUPAC Name: 1-[1-[2-[[5-amino-2-[[1-[5-(diaminomethylideneamino)-2-[[1-[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• InChIKey: UUUHXMGGBIUAPW-UHFFFAOYSA-N
• INCHI: 1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)
• Molecular Weight: 1101.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Glutamine and derivatives Isoleucine and derivatives N-acyl-alpha amino acids Proline and derivatives Tryptamines and derivatives Alpha amino acid amides 3-alkylindoles Pyrrolidinecarboxamides Pyrrolidine carboxylic acids N-acylpyrrolidines Substituted pyrroles Benzenoids Pyrrolidine-2-ones N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Guanidines Secondary carboxylic acid amides Primary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carboximidamides Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Glutamine or derivatives - Isoleucine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid amide - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole or derivatives - Indole - N-acylpyrrolidine - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Fatty amide - Fatty acyl - Pyrrolidone - 2-pyrrolidone - Substituted pyrrole - Benzenoid - N-acyl-amine - Pyrrolidine - Heteroaromatic compound - Pyrrole - Tertiary carboxylic acid amide - Lactam - Primary carboxylic acid amide - Secondary carboxylic acid amide - Guanidine - Carboxamide group - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboximidamide - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 1101.300 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 24
• Exact Mass: 1100.58 Da
• Monoisotopic Mass: 1100.58 Da
• Topological Polar Surface Area: 387.000 Ų
• Heavy Atom Count: 79
• Formal Charge: 0
• Complexity: 2330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 10
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1