9G7
Summary
| Name: | methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate |
| Formula: | C32 H44 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 553.708 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(4~{S})-4-[2-(3-ethylphenyl)-3-fluoranyl-phenyl]-4-oxidanyl-4-[(3~{R})-1-(2-piperidin-4-ylethanoyl)piperidin-3-yl]butyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(c(c(C(C1CN(CCC1)C(=O)CC2CCNCC2)(CCCNC(OC)=O)O)ccc3)c4cccc(CC)c4)F |
| InChI | InChI | 1.03 | InChI=1S/C32H44FN3O4/c1-3-23-8-4-9-25(20-23)30-27(11-5-12-28(30)33)32(39,15-7-16-35-31(38)40-2)26-10-6-19-36(22-26)29(37)21-24-13-17-34-18-14-24/h4-5,8-9,11-12,20,24,26,34,39H,3,6-7,10,13-19,21-22H2,1-2H3,(H,35,38)/t26-,32+/m1/s1 |
| InChIKey | InChI | 1.03 | WBSHAODYCYXPAY-DICHSLLOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CC4CCNCC4 |
| SMILES | CACTVS | 3.385 | CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)CC4CCNCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C3)C(=O)CC4CCNCC4)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O)CC4CCNCC4)O |
