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Alpha-Amyloid Precursor Protein Modulator 25mg

CAT: 0628-A13094-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A13094-25Size:25 mg
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CAS Number
497259-23-1

Chemical Information

alpha-APP Modulator
CAS Number497259-23-1
PubChem CID9935767
IUPAC Name(2E,4E)-N-[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-8-yl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
Molecular FormulaC27H30F3N3O3
Molecular Weight501.5
XLogP5
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity806
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=C(N1C)C=CC(=C2)NC(=O)/C=C/C=C/C3=CC=C(C=C3)C(F)(F)F)CO
InChI
InChI=1S/C27H30F3N3O3/c1-17(2)25-26(36)32-22(16-34)15-19-14-21(12-13-23(19)33(25)3)31-24(35)7-5-4-6-18-8-10-20(11-9-18)27(28,29)30/h4-14,17,22,25,34H,15-16H2,1-3H3,(H,31,35)(H,32,36)/b6-4+,7-5+/t22-,25-/m0/s1
InChIKey
WOLVEMPZUIFSII-IHHOKICGSA-N
Chemical Structure
2D Structure
2D structure of alpha-APP Modulator
CAS: 497259-23-1
CID: 9935767
Formula: C27H30F3N3O3
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass501.22392631
Monoisotopic Mass501.22392631
Topological Polar Surface Area81.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity806
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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