C7J
Summary
| Name: | (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| Formula: | C27 H36 Cl N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 582.109 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | [(3R,3aS,4R,6aS)-4-chloranyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2C3C(Cl)COC3OC2)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C27H36ClN3O7S/c1-17(2)13-31(39(34,35)20-10-8-19(29)9-11-20)14-23(32)22(12-18-6-4-3-5-7-18)30-27(33)38-24-16-37-26-25(24)21(28)15-36-26/h3-11,17,21-26,32H,12-16,29H2,1-2H3,(H,30,33)/t21-,22-,23+,24-,25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | YTAPHFBKGOHMDQ-STZAGRCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OC[C@H](Cl)[C@@H]23)[S](=O)(=O)c4ccc(N)cc4 |
| SMILES | CACTVS | 3.385 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OC[CH](Cl)[CH]23)[S](=O)(=O)c4ccc(N)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CN(CC([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)Cl)O)S(=O)(=O)c4ccc(cc4)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O)S(=O)(=O)c4ccc(cc4)N |
