2KE
Summary
Name: | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide |
Formula: | C29 H33 N5 O5 S |
Formal charge: | 0 |
Formula weight: | 563.668 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide |
OpenEye OEToolkits | 1.7.6 | (2R)-2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-N-[(3-sulfamoylphenyl)methyl]ethanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(N)c1cccc(c1)CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N |
InChI | InChI | 1.03 | InChI=1S/C29H33N5O5S/c1-4-38-26-16-21(8-11-25(26)39-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(35)33-17-19-6-5-7-23(14-19)40(31,36)37/h5-16,18,27,34H,4,17H2,1-3H3,(H2,30,32)(H,33,35)(H2,31,36,37)/t27-/m1/s1 |
InChIKey | InChI | 1.03 | SPHDBMSKHYVTNQ-HHHXNRCGSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O |
SMILES | CACTVS | 3.385 | CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c3)ccnc4N |
SMILES | OpenEye OEToolkits | 1.7.6 | CCOc1cc(ccc1OC(C)C)C(C(=O)NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c3)ccnc4N |