YGT
Summary
| Name: | (R)-(cyclohexylamino){3-[(3R,4R)-3-{4-[(1R,3R,4R,6R)-6-{[(R)-(cyclohexylamino)(hydroxy)methoxy]methyl}-1-azabicyclo[2.2.2]octan-3-yl]butyl}piperidin-4-yl]propoxy}methanol |
| Formula: | C34 H50 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 578.785 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1S,2R,4S,5S)-5-{4-[(1R,3R,4R,6R)-6-{[(cyclohexylcarbamoyl)oxy]methyl}-1-azabicyclo[2.2.2]octan-3-yl]buta-1,3-diyn-1-yl}-1-azabicyclo[2.2.2]octan-2-yl]methyl cyclohexylcarbamate |
| OpenEye OEToolkits | 2.0.7 | [(4~{S},5~{S})-5-[4-[(1~{R},3~{R},4~{R},6~{R})-6-(cyclohexylcarbamoyloxymethyl)-1-azabicyclo[2.2.2]octan-3-yl]buta-1,3-diynyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-cyclohexylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CCCCC1)OCC1CC2CCN1CC2C#CC#CC1CN2CCC1CC2COC(=O)NC1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C34H50N4O4/c39-33(35-29-11-3-1-4-12-29)41-23-31-19-25-15-17-37(31)21-27(25)9-7-8-10-28-22-38-18-16-26(28)20-32(38)24-42-34(40)36-30-13-5-2-6-14-30/h25-32H,1-6,11-24H2,(H,35,39)(H,36,40)/t25-,26+,27-,28+,31-,32-/m1/s1 |
| InChIKey | InChI | 1.06 | AMBLGDNBWGSPMN-PWUUJYBQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NC1CCCCC1)OC[C@H]2C[C@@H]3CC[N@]2C[C@@H]3C#CC#C[C@@H]4C[N@]5CC[C@@H]4C[C@@H]5COC(=O)NC6CCCCC6 |
| SMILES | CACTVS | 3.385 | O=C(NC1CCCCC1)OC[CH]2C[CH]3CC[N]2C[CH]3C#CC#C[CH]4C[N]5CC[CH]4C[CH]5COC(=O)NC6CCCCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CCC(CC1)NC(=O)OC[C@H]2C[C@H]3CC[N@@]2C[C@H]3C#CC#C[C@H]4CN5CC[C@H]4CC5COC(=O)NC6CCCCC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CCC(CC1)NC(=O)OCC2CC3CCN2CC3C#CC#CC4CN5CCC4CC5COC(=O)NC6CCCCC6 |
