O8Z
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
| Created: | 2020-02-24 |
| Last modified: | 2020-03-04 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 86 |
| Chiral Atom Count | 1 |
| Bond Count | 89 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
|---|---|
| Name | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-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-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide |
| Formula | C33 H44 N6 O3 |
| Molecular Weight | 572.741 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC(C)CCNC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCNC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4 |
| Canonical SMILES | CACTVS | 3.385 | CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C33H44N6O3/c1-23(2)19-20-35-33(42)29(18-15-24-9-5-3-6-10-24)38-31(40)26-16-13-25(14-17-26)21-36-32(41)28-22-37-39(30(28)34)27-11-7-4-8-12-27/h4,7-8,11-14,16-17,22-24,29H,3,5-6,9-10,15,18-21,34H2,1-2H3,(H,35,42)(H,36,41)(H,38,40)/t29-/m0/s1 |
| InChIKey | InChI | 1.03 | LOQKXJXODLGEKL-LJAQVGFWSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 145994398 |
