AP 20187 - ≥97% , CAS No.195514-80-8

CAS: 195514-80-8 Cat. No.: A287920 Formula: C₈₂H₁₀₇N₅O₂₀ Molecular Weight: 1482.77

GRADE & PURITY ≥97%

Synonyms

F84990 | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-({3-[2-(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetamido]-2-[(dimethylamino)methyl]propyl}amino)-2-oxoethoxy]phenyl}prop

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

F84990 | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-({3-[2-(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetamido]-2-[(dimethylamino)methyl]propyl}amino)-2-oxoethoxy]phenyl}prop

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Chemical inducer of dimerization (CID) for use in FKBP fusion protein systems. Induces apoptosis in cells expressing fusion proteins consisting of FKBPF36Vand the intracellular domain of the Fas receptor, Fas-associated death domain (FADD) or a caspase. S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

MODULATOR

Purity

≥97%

Names and Identifiers

Pubchem Sid

528763108

Canonical Smiles

CCC(C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCCC2C(=O)OC(CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCC(CNC(=O)COC5=CC=CC(=C5)C(CCC6=CC(=C(C=C6)OC)OC)OC(=O)C7CCCCN7C(=O)C(CC)C8=CC(=C(C(=C8)OC)OC)OC)CN(C)C

IUPAC Name

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[[2-[[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]methyl]-3-(dimethylamino)propyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

InChIKey

NSBGUMKAXUXKGI-BPNHAYRBSA-N

INCHI

1S/C82H107N5O20/c1-15-61(57-43-71(98-9)77(102-13)72(44-57)99-10)79(90)86-37-19-17-27-63(86)81(92)106-65(33-29-52-31-35-67(94-5)69(39-52)96-7)55-23-21-25-59(41-55)104-50-75(88)83-47-54(49-85(3)4)48-84-76(89)51-105-60-26-22-24-56(42-60)66(34-30-53-32-36-68(95-6)70(40-53)97-8)107-82(93)64-28-18-20-38-87(64)80(91)62(16-2)58-45-73(100-11)78(103-14)74(46-58)101-12/h21-26,31-32,35-36,39-46,54,61-66H,15-20,27-30,33-34,37-38,47-51H2,1-14H3,(H,83,88)(H,84,89)/t61-,62-,63-,64-,65+,66+/m0/s1

Isomeric SMILES

CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCC(CNC(=O)COC5=CC=CC(=C5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)CN(C)C

Molecular Weight

1482.77

Reaxy-Rn

28517222

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28517222&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Alpha amino acid esters Benzyloxycarbonyls Dimethoxybenzenes Phenylacetamides Phenylpropanes N-acylpiperidines Piperidinecarboxylic acids Anisoles Phenoxy compounds Alkyl aryl ethers Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Trialkylamines Carboxylic acid esters Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Alpha-amino acid ester - Alpha-amino acid or derivatives - Benzyloxycarbonyl - O-dimethoxybenzene - Dimethoxybenzene - Phenylacetamide - N-acyl-piperidine - Phenylpropane - Piperidinecarboxylic acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Piperidine - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 148.28, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 148.28, Max Conc. mM: 100
• Molecular Weight: 1482.700 g/mol
• XLogP3: 12.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 42
• Exact Mass: 1481.75 Da
• Monoisotopic Mass: 1481.75 Da
• Topological Polar Surface Area: 265.000 Ų
• Heavy Atom Count: 107
• Formal Charge: 0
• Complexity: 2450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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