23L
Summary
| Name: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
| Formula: | C27 H35 F N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 534.64 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
| OpenEye OEToolkits | 1.7.6 | [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4R)-7-fluoranyl-1,1-bis(oxidanylidene)-4-propan-2-yl-4,5-dihydro-3H-1$l^{6},2-benzothiazepin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H35FN2O6S/c1-18(2)21-13-20-14-22(28)8-9-26(20)37(33,34)30(15-21)16-25(31)24(12-19-6-4-3-5-7-19)29-27(32)36-23-10-11-35-17-23/h3-9,14,18,21,23-25,31H,10-13,15-17H2,1-2H3,(H,29,32)/t21-,23-,24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | NTBLOIDJWKXDON-BELIEFIBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1 |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@H]1Cc2cc(ccc2S(=O)(=O)N(C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)O)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC4CCOC4)O)F |
