N-Benzyloxycarbonylarginyl-L-arginine-2-naphthylamide , CAS No.76474-52-7

CAS: 76474-52-7 Cat. No.: N959610 Molecular Weight: 589.700 EC Number: 686-456-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2
• IUPAC Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• InChIKey: QOCSAYREMKOPJF-DQEYMECFSA-N
• INCHI: 1S/C30H39N9O4/c31-28(32)35-16-6-12-24(26(40)37-23-15-14-21-10-4-5-11-22(21)18-23)38-27(41)25(13-7-17-36-29(33)34)39-30(42)43-19-20-8-2-1-3-9-20/h1-5,8-11,14-15,18,24-25H,6-7,12-13,16-17,19H2,(H,37,40)(H,38,41)(H,39,42)(H4,31,32,35)(H4,33,34,36)/t24-,25-/m0/s1
• Molecular Weight: 589.700

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Naphthalenes Benzyloxycarbonyls N-arylamides N-acyl amines Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Naphthalene - Benzyloxycarbonyl - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - N-arylamide - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Carbamic acid ester - Secondary carboxylic acid amide - Carbonic acid derivative - Guanidine - Carboxamide group - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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: 589.700 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 16
• Exact Mass: 589.313 Da
• Monoisotopic Mass: 589.313 Da
• Topological Polar Surface Area: 225.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 946.000
• 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