Synonyms: FR 139317 | FR-139317
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
10
|
Hydrogen bond donors
|
4
|
Rotatable bonds
|
16
|
Topological polar surface area
|
145.66
|
Molecular weight
|
604.34
|
XLogP
|
1.43
|
No. Lipinski's rules broken
|
1
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CC(CC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccn1)Cc1cn(c2c1cccc2)C)NC(=O)N1CCCCCC1)C
|
Isomeric SMILES
|
CC(C[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccn1)Cc1cn(c2c1cccc2)C)NC(=O)N1CCCCCC1)C
|
InChI
|
InChI=1S/C33H44N6O5/c1-22(2)18-26(37-33(44)39-16-10-4-5-11-17-39)30(40)35-27(19-23-21-38(3)29-14-7-6-13-25(23)29)31(41)36-28(32(42)43)20-24-12-8-9-15-34-24/h6-9,12-15,21-22,26-28H,4-5,10-11,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t26-,27+,28+/m0/s1
|
InChI Key
|
LIOKMIQQPDDTNO-UPRLRBBYSA-N
|
|
|