General Information of the Compound
Compound ID
CP0395518
Compound Name
(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
    Show/Hide
Structure
Formula
C22H29N5O4
Molecular Weight
427.505
Canonical SMILES
NCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(O)=O
    Show/Hide
InChI
InChI=1S/C22H29N5O4/c23-12-4-7-18(22(30)31)26-20(28)15-9-11-16(24)19(13-15)27-21(29)17(25)10-8-14-5-2-1-3-6-14/h1-3,5-6,9,11,13,17-18H,4,7-8,10,12,23-25H2,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1
    Show/Hide
InChIKey
OMVZZAIWTZGASM-ROUUACIJSA-N
Physicochemical Property
logP
1.0893
Rotatable Bonds
11
Heavy Atom Count
31
Polar Areas
173.56
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
6
Complexity
31

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 118734169
ChEMBL ID
CHEMBL3416576
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: PT05116, Leucyl-cystinyl aminopeptidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS