QDP
tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
| Created: | 2019-10-17 |
| Last modified: | 2020-02-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 84 |
| Chiral Atom Count | 2 |
| Bond Count | 88 |
| Aromatic Bond Count | 28 |
Chemical Component Summary | |
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| Name | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
| Systematic Name (OpenEye OEToolkits) | ~{tert}-butyl ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{S})-3-naphthalen-1-yl-1-oxidanylidene-1-[(~{E})-2-pyridin-3-ylethylideneamino]propan-2-yl]sulfanyl-propan-2-yl]carbamate |
| Formula | C38 H39 N3 O3 S |
| Molecular Weight | 617.8 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(SCC(NC(=O)OC(C)(C)C)Cc2c1ccccc1ccc2)(C(=O)\N=C\Cc3cnccc3)Cc4cccc5c4cccc5 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3cccc4c3cccc4)C(=O)N=CCc5cccnc5 |
| Canonical SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3cccc4c3cccc4)C(=O)/N=C/Cc5cccnc5 |
| InChI | InChI | 1.03 | InChI=1S/C38H39N3O3S/c1-38(2,3)44-37(43)41-32(23-30-16-8-14-28-12-4-6-18-33(28)30)26-45-35(36(42)40-22-20-27-11-10-21-39-25-27)24-31-17-9-15-29-13-5-7-19-34(29)31/h4-19,21-22,25,32,35H,20,23-24,26H2,1-3H3,(H,41,43)/b40-22+/t32-,35-/m0/s1 |
| InChIKey | InChI | 1.03 | WPQAJKXCNNRUNA-QBJSWQKPSA-N |
