C44
Summary
| Name: | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide |
| Formula: | C33 H42 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 590.776 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide |
| OpenEye OEToolkits | 1.5.0 | 3-[(2S)-1,1-dioxo-1,2-thiazinan-2-yl]-5-ethylamino-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S5(=O)N(c4cc(C(=O)NC(Cc1ccccc1)C(O)CNC3c2ccccc2CCC3)cc(NCC)c4)CCCC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3CCCc4ccccc34)N5CCCC[S]5(=O)=O |
| SMILES | CACTVS | 3.341 | CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH]3CCCc4ccccc34)N5CCCC[S]5(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCNc1cc(cc(c1)[N@@]2CCCCS2(=O)=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@H]4CCCc5c4cccc5)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCNc1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3ccccc3)C(CNC4CCCc5c4cccc5)O |
| InChI | InChI | 1.03 | InChI=1S/C33H42N4O4S/c1-2-34-27-20-26(21-28(22-27)37-17-8-9-18-42(37,40)41)33(39)36-31(19-24-11-4-3-5-12-24)32(38)23-35-30-16-10-14-25-13-6-7-15-29(25)30/h3-7,11-13,15,20-22,30-32,34-35,38H,2,8-10,14,16-19,23H2,1H3,(H,36,39)/t30-,31-,32+/m0/s1 |
| InChIKey | InChI | 1.03 | OAOKRIOFVOASEG-OWHBQTKESA-N |
