General Information of the Compound
Compound ID
CP0093549
Compound Name
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide
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Structure
Formula
C26H38F2N4O5
Molecular Weight
524.609
Canonical SMILES
CCC(C)[C@]1(CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O)NC(C)=O
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InChI
InChI=1S/C26H38F2N4O5/c1-5-14(2)26(31-16(4)33)6-7-32(25(26)37)15(3)24(36)30-22(23(35)21-12-20(34)13-29-21)10-17-8-18(27)11-19(28)9-17/h8-9,11,14-15,20-23,29,34-35H,5-7,10,12-13H2,1-4H3,(H,30,36)(H,31,33)/t14?,15-,20-,21+,22-,23+,26-/m0/s1
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InChIKey
QPTJRBQKRLMQEY-YNVDWLBKSA-N
Physicochemical Property
logP
0.6176
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
131
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
37

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 57401559
ChEMBL ID
CHEMBL1916006
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 660 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 31 nM