92I
Summary
| Name: | (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
| Formula: | C23 H30 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 506.572 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{S},8~{R})-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-~{N},~{N}-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H30N4O7S/c1-14(28)27-10-6-9-19(27)21(30)24-17-11-34-23(32)16-8-5-4-7-15(16)12-35(33)13-18(25-20(17)29)22(31)26(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,29)/t17-,18-,19+,35+/m1/s1 |
| InChIKey | InChI | 1.06 | DXNNXGUWLIVFDR-MAZLHRJSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)[C@H]1C[S@@](=O)Cc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N1 |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)[CH]1C[S](=O)Cc2ccccc2C(=O)OC[CH](NC(=O)[CH]3CCCN3C(C)=O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3ccccc3C[S@](=O)C[C@@H](NC2=O)C(=O)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc3CS(=O)CC(NC2=O)C(=O)N(C)C |
