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Compound E 25mg

CAT: 0628-A21292-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A21292-25Size:25 mg
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CAS Number
209986-17-4

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
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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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