6EF
Summary
| Name: | N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| Formula: | C38 H42 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 650.763 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.4 | methyl ~{N}-[(2~{S})-1-oxidanylidene-3,3-diphenyl-1-[[2-[2-[(2~{R},5~{S})-5-[(phenylmethyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]amino]propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(OC)(NC(C(=O)Nc3c(CCC1CNC(CO1)COC(=O)NCc2ccccc2)cccc3)C(c4ccccc4)c5ccccc5)=O |
| InChI | InChI | 1.03 | InChI=1S/C38H42N4O6/c1-46-38(45)42-35(34(29-16-7-3-8-17-29)30-18-9-4-10-19-30)36(43)41-33-20-12-11-15-28(33)21-22-32-24-39-31(25-47-32)26-48-37(44)40-23-27-13-5-2-6-14-27/h2-20,31-32,34-35,39H,21-26H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t31-,32+,35-/m0/s1 |
| InChIKey | InChI | 1.03 | MYPZZBCHYVILMP-UKAHRKLESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCc5ccccc5 |
| SMILES | CACTVS | 3.385 | COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[CH]4CN[CH](CO4)COC(=O)NCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.4 | COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CCC4CNC(CO4)COC(=O)NCc5ccccc5 |
