O8W
5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
| Created: | 2020-02-24 |
| Last modified: | 2020-03-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 83 |
| Chiral Atom Count | 2 |
| Bond Count | 86 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| Name | 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide |
| Systematic Name (OpenEye OEToolkits) | 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide |
| Formula | C32 H42 N6 O3 |
| Molecular Weight | 558.714 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC[CH](C)NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)NC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4 |
| Canonical SMILES | CACTVS | 3.385 | CC[C@H](C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C32H42N6O3/c1-3-22(2)36-32(41)28(19-16-23-10-6-4-7-11-23)37-30(39)25-17-14-24(15-18-25)20-34-31(40)27-21-35-38(29(27)33)26-12-8-5-9-13-26/h5,8-9,12-15,17-18,21-23,28H,3-4,6-7,10-11,16,19-20,33H2,1-2H3,(H,34,40)(H,36,41)(H,37,39)/t22-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | XHAOZPSJXRBUJD-DWACAAAGSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 145994396 |
