32P
Summary
| Name: | 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE |
| Formula: | C29 H34 F N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 571.66 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{2-[(5-aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonate |
| OpenEye OEToolkits | 1.5.0 | [3-[2-(5-aminopentylamino)-2-oxo-ethoxy]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl] phenylmethanesulfonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)C(NC(=O)c3cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](=O)(=O)Cc2ccccc2)c1)c3ccc(F)cc3 |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](=O)(=O)Cc2ccccc2)c1)c3ccc(F)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)OS(=O)(=O)Cc3ccccc3)OCC(=O)NCCCCCN |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)OS(=O)(=O)Cc3ccccc3)OCC(=O)NCCCCCN |
| InChI | InChI | 1.03 | InChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | UUMRCVIXZFKZAU-OAQYLSRUSA-N |
