Cemadotin - ≥95% , CAS No.159776-69-9

CAS: 159776-69-9 Cat. No.: C346896 Formule: C₃₅H₅₆N₆O₅ Poids moléculaire: 640.86

QUALITÉ & PURETÉ ≥95%

Synonyms

LU103793 | LU-103793 | NSC D-669356 | LU 103793 | N,N-dimethyl-L-valyl-L-valyl-N-methyl-L-valyl-L-prolyl-L-prolinebenzylamide | Q27265457 | Cemadotin [INN] | 6SQ8M7ZSFV | UNII-6SQ8M7ZSFV | N,N-Dimethyl-L-valyl-L-valyl-N-methyl-L-valyl-L-prolyl-N-benzyl-L-

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

LU103793 | LU-103793 | NSC D-669356 | LU 103793 | N,N-dimethyl-L-valyl-L-valyl-N-methyl-L-valyl-L-prolyl-L-prolinebenzylamide | Q27265457 | Cemadotin [INN] | 6SQ8M7ZSFV | UNII-6SQ8M7ZSFV | N,N-Dimethyl-L-valyl-L-valyl-N-methyl-L-valyl-L-prolyl-N-benzyl-L-

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Type d'action

INHIBITOR

Pureté

≥95%

Noms et identifiants

Pubchem Sid

488196314

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196314

Sourires canoniques

CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC3=CC=CC=C3)NC(=O)C(C(C)C)N(C)C

IUPAC Name

(2S)-N-benzyl-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

InChIKey

XSAKVDNHFRWJKS-IIZANFQQSA-N

INCHI

1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)/t26-,27-,28-,29-,30-/m0/s1

Isomères SMILES

CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N(C)C

Poids moléculaire

640.86

Reaxy-Rn

26147499

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26147499&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Valine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Pyrrolidinecarboxamides N-acylpyrrolidines N-acyl amines Benzene and substituted derivatives Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid peptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Amine - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through 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

Propriétés chimiques et physiques

• Poids moléculaire: 640.900 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 640.431 Da
• Monoisotopic Mass: 640.431 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1070.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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