G07
Summary
| Name: | 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid |
| Formula: | C28 H36 N2 O9 S |
| Formal charge: | 0 |
| Formula weight: | 576.658 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C28H36N2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)26(32)33)16-24(31)23(14-19-6-4-3-5-7-19)29-28(34)39-25-17-38-27-22(25)12-13-37-27/h3-11,18,22-25,27,31H,12-17H2,1-2H3,(H,29,34)(H,32,33)/t22-,23-,24+,25-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | YSTCRWMBLFPEMC-GAYSTUHSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)O |
