Synonyms: MEN 15596
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
8
|
Hydrogen bond donors
|
3
|
Rotatable bonds
|
14
|
Topological polar surface area
|
128.01
|
Molecular weight
|
644.34
|
XLogP
|
4.73
|
No. Lipinski's rules broken
|
1
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
O=C(C(NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)C)Cc1ccccc1)NCC1CCN(CC1)CC1CCOCC1
|
Isomeric SMILES
|
O=C([C@H](NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)C)Cc1ccccc1)NCC1CCN(CC1)CC1CCOCC1
|
InChI
|
InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
|
InChI Key
|
YQYSVMKCMIUCHY-WJOKGBTCSA-N
|
|
|