NJM
Summary
| Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| Formula: | C28 H38 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 562.675 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)C)S(c4ccc(cc4)CO)(=O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H38N2O8S/c1-19(2)15-30(39(34,35)22-10-8-21(17-31)9-11-22)16-25(32)24(14-20-6-4-3-5-7-20)29-28(33)38-26-18-37-27-23(26)12-13-36-27/h3-11,19,23-27,31-32H,12-18H2,1-2H3,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | VSKFMILERNHCAA-UIPNDDLNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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(CO)cc4 |
| SMILES | CACTVS | 3.385 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(CO)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | 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)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO |
