OU2
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
| Created: | 2020-04-05 |
| Last modified: | 2020-04-15 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 77 |
| Chiral Atom Count | 1 |
| Bond Count | 80 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| Name | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide |
| Systematic Name (OpenEye OEToolkits) | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide |
| Formula | C30 H38 N6 O3 |
| Molecular Weight | 530.661 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCNC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4 |
| Canonical SMILES | CACTVS | 3.385 | CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C30H38N6O3/c1-2-32-30(39)26(18-15-21-9-5-3-6-10-21)35-28(37)23-16-13-22(14-17-23)19-33-29(38)25-20-34-36(27(25)31)24-11-7-4-8-12-24/h4,7-8,11-14,16-17,20-21,26H,2-3,5-6,9-10,15,18-19,31H2,1H3,(H,32,39)(H,33,38)(H,35,37)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | WJTJZDOMFKCYEA-SANMLTNESA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 146019271 |
