General Information of the Compound
Compound ID
CP0453812
Compound Name
benzyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]benzoyl]amino]-3-methylbutanoate
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Structure
Formula
C28H32N4O5
Molecular Weight
504.587
Canonical SMILES
CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(=O)OCc1ccccc1
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InChI
InChI=1S/C28H32N4O5/c1-17(2)25(28(36)37-16-19-6-4-3-5-7-19)32-26(34)20-10-13-22(29)24(15-20)31-27(35)23(30)14-18-8-11-21(33)12-9-18/h3-13,15,17,23,25,33H,14,16,29-30H2,1-2H3,(H,31,35)(H,32,34)/t23-,25-/m0/s1
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InChIKey
BQXMBJJJTZTRFJ-ZCYQVOJMSA-N
Physicochemical Property
logP
2.9807
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
156.77
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
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: 118734179
ChEMBL ID
CHEMBL3416586
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: PT01964, Endoplasmic reticulum aminopeptidase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 50000 nM
   TI
   LI
   LO
   TS
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 = 12000 nM
   TI
   LI
   LO
   TS