CPD
Summary
| Name: | [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIHYDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ESTER |
| Formula: | C28 H36 Cl2 F3 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 743.496 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,2R)-2-[(dichloroacetyl)amino]-3-hydroxy-1-(4-nitrophenyl)propyl (S)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-P-{4-[(trifluoroacetyl)amino]benzyl}phosphonamidoate |
| OpenEye OEToolkits | 1.5.0 | N-[4-[[[(1S,2R)-2-(2,2-dichloroethanoylamino)-3-hydroxy-1-(4-nitrophenyl)propoxy]-(3-dimethylaminopropyl-(ethylcarbamoyl)amino)phosphoryl]methyl]phenyl]-2,2,2-trifluoro-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC(=O)C(Cl)Cl)CO)N(C(=O)NCC)CCCN(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | CCNC(=O)N(CCCN(C)C)[P](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[CH]([CH](CO)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(cc1)NC(=O)C(F)(F)F)O[C@@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](CO)NC(=O)C(Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCNC(=O)N(CCCN(C)C)P(=O)(Cc1ccc(cc1)NC(=O)C(F)(F)F)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC(=O)C(Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C28H36Cl2F3N6O8P/c1-4-34-27(43)38(15-5-14-37(2)3)48(46,17-18-6-10-20(11-7-18)35-26(42)28(31,32)33)47-23(22(16-40)36-25(41)24(29)30)19-8-12-21(13-9-19)39(44)45/h6-13,22-24,40H,4-5,14-17H2,1-3H3,(H,34,43)(H,35,42)(H,36,41)/t22-,23+,48+/m1/s1 |
| InChIKey | InChI | 1.03 | SITLNJAUKLVJOA-CTQJRONWSA-N |
