NJ4
Summary
Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
Formula: | C29 H40 N2 O8 S |
Formal charge: | 0 |
Formula weight: | 576.701 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-[(1R)-1-hydroxyethyl]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-[2-methylpropyl-[4-[(1~{R})-1-oxidanylethyl]phenyl]sulfonyl-amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)C(C)O)(=O)=O)C |
InChI | InChI | 1.03 | InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-22(10-12-23)20(3)32)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-18-38-28-24(27)13-14-37-28/h4-12,19-20,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t20-,24+,25+,26-,27+,28-/m1/s1 |
InChIKey | InChI | 1.03 | NNSKRYOPSCFRHX-PHMAWBAJSA-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(cc4)[C@@H](C)O |
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(cc4)[CH](C)O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O |