QIN
Summary
| Name: | N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE |
| Formula: | C24 H37 N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 507.712 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2S)-2-amino-1-(thiophen-3-ylmethyl)hexyl]-2-({[(1S,2S)-2-methylcyclopropyl]methyl}amino)-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3S)-3-amino-1-thiophen-3-yl-heptan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-(methyl-methylsulfonyl-amino)pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(N(c3nc(NCC1CC1C)cc(C(=O)NC(Cc2ccsc2)C(N)CCCC)c3)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@H](N)[C@H](Cc1cscc1)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(c2)N(C)[S](C)(=O)=O |
| SMILES | CACTVS | 3.341 | CCCC[CH](N)[CH](Cc1cscc1)NC(=O)c2cc(NC[CH]3C[CH]3C)nc(c2)N(C)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H]([C@H](Cc1ccsc1)NC(=O)c2cc(nc(c2)N(C)S(=O)(=O)C)NC[C@H]3C[C@@H]3C)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(C(Cc1ccsc1)NC(=O)c2cc(nc(c2)N(C)S(=O)(=O)C)NCC3CC3C)N |
| InChI | InChI | 1.03 | InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/t16-,19+,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | MSSOOXCWRUWADA-CZGNIMDHSA-N |
