C280H308F21N28O45P5 — CID 161019952
[(2S)-2-amino-3-[3-cyano-4-[2-(4-phenylphenyl)ethoxy]anilino]-2-methyl-3-oxopropoxy]-propylphosphinic acid;(2S)-2-amino-3-hydroxy-2-methyl-N-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]propanamide;[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate;[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)anilino]propyl] dihydrogen phosphate;(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;methyl (4S)-4-amino-4-methyl-5-(4-octoxyanilino)-5-oxopentanoate;methyl (E,4S)-4-amino-4-methyl-5-(4-octoxyanilino)-5-oxopent-2-enoate (PubChem CID 161019952) has the molecular formula C280H308F21N28O45P5 and a molecular weight of 5339.52 g/mol. Its IUPAC name is [(2S)-2-amino-3-[3-cyano-4-[2-(4-phenylphenyl)ethoxy]anilino]-2-methyl-3-oxopropoxy]-propylphosphinic acid;(2S)-2-amino-3-hydroxy-2-methyl-N-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]propanamide;[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate;[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)anilino]propyl] dihydrogen phosphate;(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;methyl (4S)-4-amino-4-methyl-5-(4-octoxyanilino)-5-oxopentanoate;methyl (E,4S)-4-amino-4-methyl-5-(4-octoxyanilino)-5-oxopent-2-enoate.
| Compound Name | [(2S)-2-amino-3-[3-cyano-4-[2-(4-phenylphenyl)ethoxy]anilino]-2-methyl-3-oxopropoxy]-propylphosphinic acid;(2S)-2-amino-3-hydroxy-2-methyl-N-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]propanamide;[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate;[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)anilino]propyl] dihydrogen phosphate;(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;methyl (4S)-4-amino-4-methyl-5-(4-octoxyanilino)-5-oxopentanoate;methyl (E,4S)-4-amino-4-methyl-5-(4-octoxyanilino)-5-oxopent-2-enoate |
|---|---|
| PubChem CID | 161019952 |
| Molecular Formula | C280H308F21N28O45P5 |
| Molecular Weight | 5339.52 g/mol |
| Exact Mass | 5336.10 |
| IUPAC Name | [(2S)-2-amino-3-[3-cyano-4-[2-(4-phenylphenyl)ethoxy]anilino]-2-methyl-3-oxopropoxy]-propylphosphinic acid;(2S)-2-amino-3-hydroxy-2-methyl-N-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]propanamide;[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate;[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)anilino]propyl] dihydrogen phosphate;(3S)-3-amino-3-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;methyl (4S)-4-amino-4-methyl-5-(4-octoxyanilino)-5-oxopentanoate;methyl (E,4S)-4-amino-4-methyl-5-(4-octoxyanilino)-5-oxopent-2-enoate |
| SMILES | CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)/C=C/C(=O)OC)cc1.CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CCC(=O)OC)cc1.CCCP(=O)(O)OC[C@](C)(N)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C#N)c1.C[C@](N)(CC(=O)O)c1ncc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.C[C@](N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1C(F)(F)F.C[C@](N)(CO)c1ncc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.C[C@](N)(CO)c1ncc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2C(F)(F)F)[nH]1.C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1.C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1C(F)(F)F.C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2C(F)(F)F)[nH]1 |
| InChI | InChI=1S/C28H26F3N3O3.C28H32N3O5P.2C27H27F3N3O5P.2C27H26F3N3O2.C25H26F3N2O6P.C25H25F3N2O3.C24H27N2O6P.C21H34N2O4.C21H32N2O4/c1-27(32,16-25(35)36)26-33-17-23(34-26)21-11-12-24(22(15-21)28(29,30)31)37-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-3-17-37(33,34)36-20-28(2,30)27(32)31-25-13-14-26(24(18-25)19-29)35-16-15-21-9-11-23(12-10-21)22-7-5-4-6-8-22;1-26(31,17-38-39(34,35)36)25-32-16-23(33-25)21-11-12-24(22(15-21)27(28,29)30)37-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-26(31,17-38-39(34,35)36)25-32-16-24(33-25)22-12-11-21(15-23(22)27(28,29)30)37-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-26(31,17-34)25-32-16-23(33-25)21-11-12-24(22(15-21)27(28,29)30)35-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-26(31,17-34)25-32-16-24(33-25)22-12-11-21(15-23(22)27(28,29)30)35-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-24(29,16-36-37(32,33)34)23(31)30-22-12-11-20(15-21(22)25(26,27)28)35-14-13-17-7-9-19(10-8-17)18-5-3-2-4-6-18;1-24(29,16-31)23(32)30-22-12-11-20(15-21(22)25(26,27)28)33-14-13-17-7-9-19(10-8-17)18-5-3-2-4-6-18;1-24(25,17-32-33(28,29)30)23(27)26-21-11-13-22(14-12-21)31-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19;2*1-4-5-6-7-8-9-16-27-18-12-10-17(11-13-18)23-20(25)21(2,22)15-14-19(24)26-3/h2-12,15,17H,13-14,16,32H2,1H3,(H,33,34)(H,35,36);4-14,18H,3,15-17,20,30H2,1-2H3,(H,31,32)(H,33,34);2*2-12,15-16H,13-14,17,31H2,1H3,(H,32,33)(H2,34,35,36);2*2-12,15-16,34H,13-14,17,31H2,1H3,(H,32,33);2-12,15H,13-14,16,29H2,1H3,(H,30,31)(H2,32,33,34);2-12,15,31H,13-14,16,29H2,1H3,(H,30,32);2-14H,15-17,25H2,1H3,(H,26,27)(H2,28,29,30);10-13H,4-9,14-16,22H2,1-3H3,(H,23,25);10-15H,4-9,16,22H2,1-3H3,(H,23,25)/b;;;;;;;;;;15-14+/t27-;28-;4*26-;3*24-;2*21-/m00000000000/s1 |
| InChIKey | TYFRXFBAHFMFNW-BNIGMCPWSA-N |
| XLogP | 54.57 |
| TPSA | 1193.70 Ų |
| H-Bond Donors | 35 |
| H-Bond Acceptors | 52 |
| Rotatable Bonds | 110 |
| Heavy Atoms | 379 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5339.52 |
| LogP ≤ 5 | 54.57 |
| H-Bond Donors ≤ 5 | 35 |
| H-Bond Acceptors ≤ 10 | 52 |