A1A4K
Summary
| Name: | N-[(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide |
| Formula: | C36 H36 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 588.762 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{S})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-propan-2-yl]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1 |
| InChI | InChI | 1.06 | InChI=1S/C36H36N4O2S/c41-35(31-17-9-20-38-25-31)40-32(23-30-16-6-15-29-14-4-5-18-33(29)30)26-43-34(22-27-10-2-1-3-11-27)36(42)39-21-8-13-28-12-7-19-37-24-28/h1-7,9-12,14-20,24-25,32,34H,8,13,21-23,26H2,(H,39,42)(H,40,41)/t32-,34-/m0/s1 |
| InChIKey | InChI | 1.06 | WKMPCQFZMNPMMH-TWJUONSBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCCCc1cccnc1)[C@H](Cc2ccccc2)SC[C@H](Cc3cccc4ccccc34)NC(=O)c5cccnc5 |
| SMILES | CACTVS | 3.385 | O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3cccc4ccccc34)NC(=O)c5cccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](C(=O)NCCCc2cccnc2)SC[C@H](Cc3cccc4c3cccc4)NC(=O)c5cccnc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(C(=O)NCCCc2cccnc2)SCC(Cc3cccc4c3cccc4)NC(=O)c5cccnc5 |
