LIQ
Summary
| Name: | N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE |
| Formula: | C33 H42 F2 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 644.772 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S)-2-({(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}amino)-2-oxo-1-[(pentylsulfonyl)methyl]ethyl}pyridine-3-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-butan-2-yl]amino]-1-oxo-3-pentylsulfonyl-propan-2-yl]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc2cccc(c2)CC)CS(=O)(=O)CCCCC)c3cccnc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC[S](=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(CC)c3 |
| SMILES | CACTVS | 3.341 | CCCCC[S](=O)(=O)C[CH](NC(=O)c1cccnc1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(CC)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCS(=O)(=O)C[C@H](C(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNCc2cccc(c2)CC)O)NC(=O)c3cccnc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCS(=O)(=O)CC(C(=O)NC(Cc1cc(cc(c1)F)F)C(CNCc2cccc(c2)CC)O)NC(=O)c3cccnc3 |
| InChI | InChI | 1.03 | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/t29-,30+,31+/m0/s1 |
| InChIKey | InChI | 1.03 | IOTPZWJUHSYLHJ-OJDZSJEKSA-N |
