0DO
Summary
| Name: | (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide |
| Formula: | C35 H46 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 650.828 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (1S,2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butyl]-4-pyridin-4-ylsulfonyl-piperidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccncc1)C4CC(C(=O)NC(C)(C)C)N(CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3)CC4 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4 |
| SMILES | CACTVS | 3.370 | Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)CN3CC[CH](C[CH]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C[N@@]3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CN3CCC(CC3C(=O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C |
| InChI | InChI | 1.03 | InChI=1S/C35H46N4O6S/c1-24-10-9-11-25(2)33(24)45-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(21-30(39)34(42)38-35(3,4)5)46(43,44)27-14-17-36-18-15-27/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1 |
| InChIKey | InChI | 1.03 | HJVDBHNPRUSMDC-QNRWOPMTSA-N |
