General Information of the Compound
Compound ID
CP0380222
Compound Name
CHEBI:59414
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Synonyms
(4r)-4-[[(2s)-2-[[(2r)-2-[(2r,3s,4r,5r,6r)-5-Acetamido-2-(Hydroxymethyl)-3,6-Bis(Oxidanyl)oxan-4-Yl]oxypropanoyl]amino]propanoyl]amino]-5-Azanyl-5-Oxidanylidene-Pentanoic Acid
53678-77-6
87420-48-2
Acetylmuramyl-L-alanyl-D-isoglutamine
Acetylmuramyl-alanyl-isoglutamine
CHEBI:59414
MurNAc-L-Ala-gamma-D-Glu
Muramyl Dipeptide
N-Acetylmuramyl-L-alanyl-D-isoglutamine
muramyl dipeptide
muramyldipeptide
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Structure
Formula
C19H32N4O11
Molecular Weight
492.482
Canonical SMILES
C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O
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InChI
InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1
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InChIKey
BSOQXXWZTUDTEL-ZUYCGGNHSA-N
CAS
87420-48-2
Physicochemical Property
logP
-4.3252
Rotatable Bonds
12
Heavy Atom Count
34
Polar Areas
246.84
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
10
Complexity
34

"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: 451714
ChEMBL ID
CHEMBL369794
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: PT03970, Nucleotide-binding oligomerization domain-containing protein 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000870 HEK-Blue Null1-v
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 92 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000204 HEK-Blue hNOD2
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 148 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( muramyl dipeptide )
Drug Name muramyl dipeptide
Target(s)
Pattern recognition receptor NOD2 (NOD2)
 Target Info 
Agonist