R36
Summary
| Name: | 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE |
| Formula: | C32 H41 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 531.686 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-amino-N-[(1S,3S,4S)-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-1-(2-methylpropyl)-5-phenylpentyl]benzamide |
| OpenEye OEToolkits | 1.5.0 | 3-amino-N-[(4S,6S,7S)-7-[2-(2,6-dimethylphenoxy)ethanoylamino]-6-hydroxy-2-methyl-8-phenyl-octan-4-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1cccc(N)c1)NC(CC(C)C)CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](CC(C)C)NC(=O)c3cccc(c3)N)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(CC(C)C)NC(=O)c3cccc(c3)N)O)C |
| InChI | InChI | 1.03 | InChI=1S/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | WQUBEIMCFHCJCO-AWCRTANDSA-N |
