NJO
Summary
| Name: | (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide |
| Formula: | C33 H36 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 552.73 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propyl]sulfanyl-~{N}-(2-pyridin-3-ylethyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CCc1cccnc1)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1cccnc1 |
| InChI | InChI | 1.03 | InChI=1S/C33H36N4O2S/c38-32(16-15-28-13-7-18-34-23-28)37-30(21-26-9-3-1-4-10-26)25-40-31(22-27-11-5-2-6-12-27)33(39)36-20-17-29-14-8-19-35-24-29/h1-14,18-19,23-24,30-31H,15-17,20-22,25H2,(H,36,39)(H,37,38)/t30-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | POMNLMWVULGBRT-IOWSJCHKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCc1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | O=C(CCc1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CCc4cccnc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CCc4cccnc4 |
