Disomotide - ≥95% , CAS No.181477-43-0

CAS: 181477-43-0 Cat. No.: D1325733 PubChem CID: 657090

CALIDAD & PUREZA ≥95%

Storage

Room temperature

Shipped In

Normal

Especificaciones

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

Sonrisas canónicas

CCC(C)C(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)O)N

IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

InChIKey

BDQMCYCLZBSYJZ-BBXCZNCNSA-N

INCHI

1S/C47H74N10O14S/c1-8-26(6)36(49)45(68)51-29(18-20-72-7)39(62)52-31(22-35(60)61)42(65)50-28(16-17-34(48)59)40(63)55-37(24(2)3)46(69)57-19-12-15-33(57)44(67)53-30(21-27-13-10-9-11-14-27)41(64)54-32(23-58)43(66)56-38(25(4)5)47(70)71/h9-11,13-14,24-26,28-33,36-38,58H,8,12,15-23,49H2,1-7H3,(H2,48,59)(H,50,65)(H,51,68)(H,52,62)(H,53,67)(H,54,64)(H,55,63)(H,56,66)(H,60,61)(H,70,71)/t26-,28-,29-,30-,31-,32-,33-,36-,37-,38-/m0/s1

Isómeros SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O)N

CAS alternativo

181477-43-0

PubChem CID

657090

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Phenylalanine and derivatives Glutamine and derivatives Aspartic acid and derivatives Isoleucine and derivatives Methionine and derivatives Valine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Serine and derivatives Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines Dicarboxylic acids and derivatives N-acyl amines Tertiary carboxylic acid amides Amino acids Secondary carboxylic acid amides Primary carboxylic acid amides Dialkylthioethers Carboxylic acids Azacyclic compounds Sulfenyl compounds Organopnictogen compounds Primary alcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Glutamine or derivatives - Methionine or derivatives - Aspartic acid or derivatives - Isoleucine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - Serine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Primary carboxylic acid amide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Thioether - Azacycle - Carboxylic acid - Amine - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary alcohol - Primary amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 1035.200 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 31
• Exact Mass: 1034.51 Da
• Monoisotopic Mass: 1034.51 Da
• Topological Polar Surface Area: 413.000 Ų
• Heavy Atom Count: 72
• Formal Charge: 0
• Complexity: 1900.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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