VTP 27999 trifluoroacetate - 10mM in DMSO , CAS No.1013937-63-7

CAS: 1013937-63-7 Cat. No.: V420315 Fórmula: C₂₆H₄₁ClN₄O₅.CF₃CO₂H Peso molecular: 639.1 PubChem CID: 121513870

GRADE & PURITY 10mM in DMSO

Synonyms

MethylN-[2-[(R)-(3-Chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]amino]carbonyl]-3-piperidinyl]methoxy]ethyl]carbamate trifluoroacetate

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

MethylN-[2-[(R)-(3-Chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]amino]carbonyl]-3-piperidinyl]methoxy]ethyl]carbamate trifluoroacetate

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Highly potent and selective renin inhibitor (IC50= 0.47 nM). Displays >1000-fold selectivity over related and unrelated off-targets. Blocks renin-stimulated ERK1/2 phosphorylation in vascular smooth muscle cells. Exhibits a different mode of action toalis

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(C3=CC(=CC=C3)Cl)OCCNC(=O)OC.C(=O)(C(F)(F)F)O
• IUPAC Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid
• InChIKey: SYWYSVAEGXHOJO-VIEYARBJSA-N
• INCHI: 1S/C26H41ClN4O5.C2HF3O2/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2;3-2(4,5)1(6)7/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32);(H,6,7)/t19-,21-,23+,24+;/m1./s1
• PubChem CID: 121513870
• Peso molecular: 639.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: Benzylethers Chlorobenzenes Oxanes Aryl chlorides Methylcarbamates Alpha-halocarboxylic acids Ureas Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Piperidinecarboxamide - 1-piperidinecarboxamide - Benzylether - Halobenzene - Chlorobenzene - Benzenoid - Oxane - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Methylcarbamate - Carbamic acid ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid - Urea - Oxacycle - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional group.
• 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

• Sensibilidad: heat sensitive；Moisture sensitive
• Peso molecular: 639.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 638.269 Da
• Monoisotopic Mass: 638.269 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3

Preguntas frecuentes

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1013937-63-7, the molecular formula is C??H??ClN?O?.CF?CO?H, and the molecular weight is 639.1 g/mol. InChIKey SYWYSVAEGXHOJO-VIEYARBJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.