Cemadotin - ≥95% , CAS No.159776-69-9

CAS: 159776-69-9 Cat. No.: C346896 Summenformel: C₃₅H₅₆N₆O₅ Molekulargewicht: 640.86

QUALITÄT & REINHEIT ≥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

Spezifikationen

Synonyme

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-

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

488196314

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere 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

Molekulargewicht

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
    • Klasse Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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