General Information of the Compound
Compound ID
CP0484540
Compound Name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
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Structure
Formula
C37H56N6O7
Molecular Weight
696.89
Canonical SMILES
CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
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InChI
InChI=1S/C37H56N6O7/c1-9-13-28(42-36(49)50-37(6,7)8)34(47)40-25(5)33(46)41-29(21-26-14-11-10-12-15-26)30(44)20-24(4)32(45)43-31(23(2)3)35(48)39-22-27-16-18-38-19-17-27/h10-12,14-19,23-25,28-31,44H,9,13,20-22H2,1-8H3,(H,39,48)(H,40,47)(H,41,46)(H,42,49)(H,43,45)/t24-,25+,28+,29+,30+,31+/m1/s1
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InChIKey
IHHAXMCDSKPMPT-CUTTXCQYSA-N
Physicochemical Property
logP
3.1513
Rotatable Bonds
18
Heavy Atom Count
50
Polar Areas
187.85
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
8
Complexity
50

"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: 44317882
ChEMBL ID
CHEMBL78781
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 = 41 nM
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