9JD
Summary
| Name: | methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate |
| Formula: | C29 H40 F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 529.643 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(4~{S})-4-[(3~{R})-1-[(3~{S})-4-azanyl-3-oxidanyl-butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluoranyl-phenyl]-4-oxidanyl-butyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(cccc(C(O)(CCCNC(=O)OC)C1CCCN(C1)C(=O)CC(O)CN)c2c3cccc(CC)c3)F |
| InChI | InChI | 1.03 | InChI=1S/C29H40FN3O5/c1-3-20-8-4-9-21(16-20)27-24(11-5-12-25(27)30)29(37,13-7-14-32-28(36)38-2)22-10-6-15-33(19-22)26(35)17-23(34)18-31/h4-5,8-9,11-12,16,22-23,34,37H,3,6-7,10,13-15,17-19,31H2,1-2H3,(H,32,36)/t22-,23+,29+/m1/s1 |
| InChIKey | InChI | 1.03 | IIIBTAZKWKWKNG-AFKLWXAFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)C[C@H](O)CN |
| SMILES | CACTVS | 3.385 | CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)C[CH](O)CN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C3)C(=O)C[C@@H](CN)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O)CC(CN)O)O |
