F71
Summary
| Name: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide |
| Formula: | C29 H33 N3 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 583.719 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S,3R)-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl-amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)CC)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C29H33N3O6S2/c1-3-20(2)18-32(40(36,37)28-13-12-27(39-28)26-14-15-30-38-26)19-25(34)24(16-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)17-22/h4-15,17,20,24-25,33-34H,3,16,18-19H2,1-2H3,(H,31,35)/t20-,24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | NZSGTDKPVPLULN-KSNOWIBYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4 |
| SMILES | CACTVS | 3.370 | CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4 |
