9Y9
Summary
| Name: | tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
| Formula: | C25 H33 F N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 492.603 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
| OpenEye OEToolkits | 1.7.2 | tert-butyl N-[(2S,3R)-4-[(2S,4S)-7-fluoranyl-4-methyl-1,1-bis(oxidanylidene)-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(OC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S3(=O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C25H33FN2O5S/c1-17-12-19-14-20(26)10-11-23(19)34(31,32)28(15-17)16-22(29)21(13-18-8-6-5-7-9-18)27-24(30)33-25(2,3)4/h5-11,14,17,21-22,29H,12-13,15-16H2,1-4H3,(H,27,30)/t17-,21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | KMJVCYPPUACVBA-BULFRSBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1 |
| SMILES | CACTVS | 3.370 | C[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@H]1Cc2cc(ccc2S(=O)(=O)[N@@](C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O)F |
