DFJ
Summary
| Name: | N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE |
| Formula: | C28 H29 F4 N3 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 689.486 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({4-[difluoro(phosphono)methyl]phenyl}acetyl)-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | [[4-[2-[[(2S)-1-[[(2S)-1-amino-3-[4-(difluoro-phosphono-methyl)phenyl]-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-2-oxo-ethyl]phenyl]-difluoro-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)N)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)Cc3ccccc3)P(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C(F)(F)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | NC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[CH](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C(F)(F)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N)NC(=O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N)NC(=O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H29F4N3O9P2/c29-27(30,45(39,40)41)20-10-6-18(7-11-20)14-22(25(33)37)35-26(38)23(15-17-4-2-1-3-5-17)34-24(36)16-19-8-12-21(13-9-19)28(31,32)46(42,43)44/h1-13,22-23H,14-16H2,(H2,33,37)(H,34,36)(H,35,38)(H2,39,40,41)(H2,42,43,44)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | LGZYIQKUXWAUAL-GOTSBHOMSA-N |
