K2D
Summary
| Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate |
| Formula: | C30 H42 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 590.728 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)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.0 | [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonyl-amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(OC)cc1)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(OC)cc4 |
| SMILES | CACTVS | 3.370 | CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(OC)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC |
| InChI | InChI | 1.03 | InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | NTULOPNXUZKLEA-WNJKUOTESA-N |
