BIBP3226   Click here for help

GtoPdb Ligand ID: 1485

Synonyms: BIBP 3226
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 7
Hydrogen bond donors 5
Rotatable bonds 13
Topological polar surface area 142.83
Molecular weight 473.24
XLogP 3.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C(C(NC(=O)C(c1ccccc1)c1ccccc1)CCCN=C(N)N)NCc1ccc(cc1)O
Isomeric SMILES O=C([C@H](NC(=O)C(c1ccccc1)c1ccccc1)CCCN=C(N)N)NCc1ccc(cc1)O
InChI InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1
InChI Key KUWBXRGRMQZCSS-HSZRJFAPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-5-(diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
Synonyms Click here for help
BIBP 3226
Database Links Click here for help
BindingDB Ligand 50060728
CAS Registry No. 159013-54-4 (source: Scifinder)
ChEMBL Ligand CHEMBL332347
GtoPdb PubChem SID 135649992
PubChem CID 5311023
Search Google for chemical match using the InChIKey KUWBXRGRMQZCSS-HSZRJFAPSA-N
Search Google for chemicals with the same backbone KUWBXRGRMQZCSS
Search UniChem for chemical match using the InChIKey KUWBXRGRMQZCSS-HSZRJFAPSA-N
Search UniChem for chemicals with the same backbone KUWBXRGRMQZCSS
Wikipedia BIBP-3226