23K
Summary
| Name: | 1-tert-butyl-3-{(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}urea |
| Formula: | C27 H38 F N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 519.672 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-tert-butyl-3-{(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}urea |
| OpenEye OEToolkits | 1.7.6 | 1-tert-butyl-3-[(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]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S3(=O)=O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H38FN3O4S/c1-18(2)21-14-20-15-22(28)11-12-25(20)36(34,35)31(16-21)17-24(32)23(13-19-9-7-6-8-10-19)29-26(33)30-27(3,4)5/h6-12,15,18,21,23-24,32H,13-14,16-17H2,1-5H3,(H2,29,30,33)/t21-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | VQJKWPDMRXMXDB-OEMFJLHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)NC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1 |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)NC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1 |
| 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)NC(C)(C)C)O)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)NC(C)(C)C)O)F |
