O98
Summary
Name: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide |
Formula: | C33 H44 N6 O3 |
Formal charge: | 0 |
Formula weight: | 572.741 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C33H44N6O3/c1-3-26(4-2)37-33(42)29(20-17-23-11-7-5-8-12-23)38-31(40)25-18-15-24(16-19-25)21-35-32(41)28-22-36-39(30(28)34)27-13-9-6-10-14-27/h6,9-10,13-16,18-19,22-23,26,29H,3-5,7-8,11-12,17,20-21,34H2,1-2H3,(H,35,41)(H,37,42)(H,38,40)/t29-/m0/s1 |
InChIKey | InChI | 1.03 | JZQSHIUOCIDLSA-LJAQVGFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2 |
SMILES | CACTVS | 3.385 | CCC(CC)NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)NC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4 |