Pro-Phe-Arg-7-amido-4-methylcoumarin , CAS No.21125192

CAS: 21125192 Cat. No.: P953128 Molecular Weight: 575.700

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• InChIKey: LATXIQYQVGEJJC-HJOGWXRNSA-N
• INCHI: 1S/C30H37N7O5/c1-18-15-26(38)42-25-17-20(11-12-21(18)25)35-28(40)23(10-6-14-34-30(31)32)36-29(41)24(16-19-7-3-2-4-8-19)37-27(39)22-9-5-13-33-22/h2-4,7-8,11-12,15,17,22-24,33H,5-6,9-10,13-14,16H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H4,31,32,34)/t22-,23-,24-/m0/s1
• Molecular Weight: 575.700

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: Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides Coumarins and derivatives Amphetamines and derivatives 1-benzopyrans N-arylamides Pyrrolidinecarboxamides Pyranones and derivatives Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Guanidines Lactones Dialkylamines Carboximidamides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Coumarin - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Benzopyran - 1-benzopyran - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-arylamide - Pyranone - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Fatty amide - Pyran - Heteroaromatic compound - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Guanidine - Lactone - Secondary carboxylic acid amide - Secondary amine - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboximidamide - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organooxygen compound - Amine - Organonitrogen compound - Organic nitrogen 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: 575.700 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 575.286 Da
• Monoisotopic Mass: 575.286 Da
• Topological Polar Surface Area: 190.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1040.000
• 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