MDP-rhodamine   Click here for help

GtoPdb Ligand ID: 9506

Synonyms: MDP-Hex-Rhodamine B
 Ligand is labelled
Compound class: Synthetic organic
Comment: Rhodamine labelled muramyl dipeptide (MDP).
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 21
Hydrogen bond donors 10
Rotatable bonds 33
Topological polar surface area 365.75
Molecular weight 1105.49
XLogP 4.73
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2C(=O)O)NC(=S)NCCCCCC(=O)OCC2OC(O)C(C(C2O)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)O)C)C)NC(=O)C)ccc(=[N+](CC)CC)c1)CC
Isomeric SMILES CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2C(=O)O)NC(=S)NCCCCCC(=O)OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)C)C)NC(=O)C)ccc(=[N+](CC)CC)c1)CC
InChI InChI=1S/C54H72N8O15S/c1-8-61(9-2)33-17-20-36-40(26-33)76-41-27-34(62(10-3)11-4)18-21-37(41)45(36)35-19-16-32(25-38(35)52(71)72)59-54(78)56-24-14-12-13-15-44(66)74-28-42-47(67)48(46(53(73)77-42)58-31(7)63)75-30(6)51(70)57-29(5)50(69)60-39(49(55)68)22-23-43(64)65/h16-21,25-27,29-30,39,42,46-48,53,67,73H,8-15,22-24,28H2,1-7H3,(H8,55,56,57,58,60,63,64,65,68,69,70,71,72,78)/p+1/t29-,30+,39+,42+,46+,47+,48+,53+/m0/s1
InChI Key WIKKPYADGXLQLA-FREYQMBCSA-O
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
MDP-Hex-Rhodamine B
Database Links Click here for help
GtoPdb PubChem SID 329968445
PubChem CID 124221656
Search Google for chemical match using the InChIKey WIKKPYADGXLQLA-FREYQMBCSA-O
Search Google for chemicals with the same backbone WIKKPYADGXLQLA
Search UniChem for chemical match using the InChIKey WIKKPYADGXLQLA-FREYQMBCSA-O
Search UniChem for chemicals with the same backbone WIKKPYADGXLQLA