BQ788   Click here for help

GtoPdb Ligand ID: 1010

Synonyms: BQ 788 | BQ-788
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 11
Hydrogen bond donors 3
Rotatable bonds 18
Topological polar surface area 164.27
Molecular weight 641.38
XLogP 3.36
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCC(N(C(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)C(Cc1cn(c2c1cccc2)C(=O)OC)N)C(=O)O
Isomeric SMILES CCCC[C@@H](N(C(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[C@@H](Cc1cn(c2c1cccc2)C(=O)OC)N)C(=O)O
InChI InChI=1S/C34H51N5O7/c1-8-9-16-28(31(42)43)39(29(40)25(35)18-23-20-37(33(45)46-7)27-17-11-10-15-24(23)27)30(41)26(19-34(4,5)6)36-32(44)38-21(2)13-12-14-22(38)3/h10-11,15,17,20-22,25-26,28H,8-9,12-14,16,18-19,35H2,1-7H3,(H,36,44)(H,42,43)/t21-,22+,25-,26+,28-/m1/s1
InChI Key LNGMSNLRAISCCZ-IITZRFRKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid
Synonyms Click here for help
BQ 788 | BQ-788
Database Links Click here for help
CAS Registry No. 173326-37-9 (source: Scifinder)
GtoPdb PubChem SID 135650019
PubChem CID 3081333
Search Google for chemical match using the InChIKey LNGMSNLRAISCCZ-IITZRFRKSA-N
Search Google for chemicals with the same backbone LNGMSNLRAISCCZ
Search UniChem for chemical match using the InChIKey LNGMSNLRAISCCZ-IITZRFRKSA-N
Search UniChem for chemicals with the same backbone LNGMSNLRAISCCZ