CID 78318119 , CAS No.1396640-59-7

CAS: 1396640-59-7 Cat. No.: C1250468 Formula: C₆₃H₈₅N₈O₁₇+ Peso molecolare: 1226.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Nomi e identificatori

• Sorrisi canonici: CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)OCC[N+](C)(C)C)O
• IUPAC Name: 2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
• InChIKey: LNFCWEXGZIEGJW-TXSVMFMRSA-O
• INCHI: 1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1
• Peso molecolare: 1226.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides P-terphenyls Macrolactams N-acyl-alpha amino acids and derivatives Biphenyls and derivatives Benzamides Benzoyl derivatives Phenol ethers Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Tetraalkylammonium salts Pyrrolidines Tertiary carboxylic acid amides Secondary alcohols Lactams Secondary carboxylic acid amides Polyols Azacyclic compounds Organic oxides Organopnictogen compounds Aromatic alcohols Amines Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Para-terphenyl - Terphenyl - Macrolactam - N-acyl-alpha amino acid or derivatives - Biphenyl - Alpha-amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Pyrrolidine - Tertiary carboxylic acid amide - Tetraalkylammonium salt - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Lactam - Polyol - Azacycle - Organoheterocyclic compound - Ether - Aromatic alcohol - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Alcohol - Organopnictogen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 1226.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 18
• Exact Mass: 1225.6 Da
• Monoisotopic Mass: 1225.6 Da
• Topological Polar Surface Area: 366.000 Ų
• Heavy Atom Count: 88
• Formal Charge: 1
• Complexity: 2300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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