QEP
tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
| Created: | 2019-10-18 |
| Last modified: | 2020-02-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 79 |
| Chiral Atom Count | 2 |
| Bond Count | 82 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate |
| Systematic Name (OpenEye OEToolkits) | ~{tert}-butyl ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{R})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-propan-2-yl]carbamate |
| Formula | C33 H38 N4 O3 S |
| Molecular Weight | 570.745 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cnccc2)Cc3cccc4c3cccc4)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccccc4 |
| Canonical SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CSC[C@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)Nc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C33H38N4O3S/c1-33(2,3)40-32(39)37-28(19-26-14-9-13-25-12-7-8-17-29(25)26)22-41-23-30(36-27-15-5-4-6-16-27)31(38)35-21-24-11-10-18-34-20-24/h4-18,20,28,30,36H,19,21-23H2,1-3H3,(H,35,38)(H,37,39)/t28-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | HETXCPWULXTMSC-JDXGNMNLSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 145865309 |
