A1A4T
Summary
| Name: | N-[(2S)-1-([1,1'-biphenyl]-4-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]-2,2-dimethylpropanamide |
| Formula: | C37 H43 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 593.821 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2S)-1-([1,1'-biphenyl]-4-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]-2,2-dimethylpropanamide |
| OpenEye OEToolkits | 2.0.7 | 2,2-dimethyl-~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-(4-phenylphenyl)propan-2-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(C)C(=O)NC(Cc1ccc(cc1)c1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1 |
| InChI | InChI | 1.06 | InChI=1S/C37H43N3O2S/c1-37(2,3)36(42)40-33(24-29-18-20-32(21-19-29)31-16-8-5-9-17-31)27-43-34(25-28-12-6-4-7-13-28)35(41)39-23-11-15-30-14-10-22-38-26-30/h4-10,12-14,16-22,26,33-34H,11,15,23-25,27H2,1-3H3,(H,39,41)(H,40,42)/t33-,34+/m0/s1 |
| InChIKey | InChI | 1.06 | VUJBFMQSVIKJNY-SZAHLOSFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(cc3)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)C(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(cc3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(=O)NC(Cc1ccc(cc1)c2ccccc2)CSC(Cc3ccccc3)C(=O)NCCCc4cccnc4 |
