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Compound E

CAT: 0498-bs-75393C-01Size: 250 µgDry Ice: NoHazardous: No
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CAT#:0498-bs-75393C-01Size:250 µg
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CAS Number
209986-17-4
Conjugation
Unconjugated
Purity
>98% (HPLC)
Buffer
Solid
Solubility
Soluble in DMSO.
Smiles
C[C@H](NC(=O)CC1=CC(F)=CC(F)=C1)C(=O)N[C@H]1N=C(C2=CC=CC=C2)C2=C(C=CC=C2)N(C)C1=O
Molecular Formula
C27H24F2N4O3
Molecular Weight
490.5
Storage Conditions
Stable for 2 years after receipt when stored at -20°C.
Appearance
White to off-white solid.

Chemical Information

Compound E

Compound E is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-difluorophenyl)acetyl]-L-alanine with the amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. An inhibitor of memapsin 2 (gamma-secretase). It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a 1,4-benzodiazepinone, a difluorobenzene and a L-alanine derivative.

CAS Number209986-17-4
PubChem CID11306390
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
Molecular FormulaC27H24F2N4O3
Molecular Weight490.5
XLogP3.6
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity837
SMILES
C[C@@H](C(=O)N[C@@H]1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F
InChI
InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1
InChIKey
JNGZXGGOCLZBFB-IVCQMTBJSA-N
Chemical Structure
2D Structure
2D structure of Compound E
CAS: 209986-17-4
CID: 11306390
Formula: C27H24F2N4O3
MW: 490.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass490.18164696
Monoisotopic Mass490.18164696
Topological Polar Surface Area90.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity837
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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