QZ7
Summary
Name: | N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
Formula: | C20 H33 F2 N3 O5 |
Formal charge: | 0 |
Formula weight: | 433.49 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
OpenEye OEToolkits | 2.0.7 | [4,4-bis(fluoranyl)cyclohexyl] ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1(F)(CCC(CC1)OC(=O)NC(CC(C)C)C(NC(CC2C(=O)NCC2)CO)=O)F |
InChI | InChI | 1.03 | InChI=1S/C20H33F2N3O5/c1-12(2)9-16(25-19(29)30-15-3-6-20(21,22)7-4-15)18(28)24-14(11-26)10-13-5-8-23-17(13)27/h12-16,26H,3-11H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,16-/m0/s1 |
InChIKey | InChI | 1.03 | HMCDMSXQVSNUNZ-DZKIICNBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O |
SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[CH](CO)C[CH]2CCNC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC2CCC(CC2)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC2CCC(CC2)(F)F |