C189H268Cl2N11O39P6+ — CID 160911376
[3,5-dichloro-4-(4-hydroxynaphthalen-1-yl)oxyanilino]methyl-methylphosphinic acid;hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphanium;propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate;propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propoxyethyl)amino]phosphoryl]amino]acetate;propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 160911376) has the molecular formula C189H268Cl2N11O39P6+ and a molecular weight of 3575.01 g/mol. Its IUPAC name is [3,5-dichloro-4-(4-hydroxynaphthalen-1-yl)oxyanilino]methyl-methylphosphinic acid;hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphanium;propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate;propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propoxyethyl)amino]phosphoryl]amino]acetate;propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate.
| Compound Name | [3,5-dichloro-4-(4-hydroxynaphthalen-1-yl)oxyanilino]methyl-methylphosphinic acid;hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphanium;propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate;propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propoxyethyl)amino]phosphoryl]amino]acetate;propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate |
|---|---|
| PubChem CID | 160911376 |
| Molecular Formula | C189H268Cl2N11O39P6+ |
| Molecular Weight | 3575.01 g/mol |
| Exact Mass | 3571.71 |
| IUPAC Name | [3,5-dichloro-4-(4-hydroxynaphthalen-1-yl)oxyanilino]methyl-methylphosphinic acid;hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphanium;propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate;propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propoxyethyl)amino]phosphoryl]amino]acetate;propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate |
| SMILES | CCCOC(=O)C(C)(C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)NC(C)(C)C(=O)OCCC.CCCOC(=O)CNP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)NCC(=O)OCCC.CCCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)N[C@@H](C)C(=O)OCCC.CCCOC(=O)[C@H](Cc1ccccc1)N[P+](O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)N[C@@H](Cc1ccccc1)C(=O)OCCC.CP(=O)(O)CNc1cc(Cl)c(Oc2ccc(O)c3ccccc23)c(Cl)c1.Cc1cc(OCP(=O)(N[C@H](C(=O)OC(C)C)C(C)C)N[C@H](C(=O)OC(C)C)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1 |
| InChI | InChI=1S/C43H55N2O7P.C35H55N2O7P.C33H51N2O7P.C31H47N2O7P.C29H43N2O7P.C18H16Cl2NO4P/c1-7-21-50-42(47)39(27-33-15-11-9-12-16-33)44-53(49,45-40(43(48)51-22-8-2)28-34-17-13-10-14-18-34)29-52-36-23-31(5)38(32(6)24-36)26-35-19-20-41(46)37(25-35)30(3)4;1-20(2)29-17-27(13-14-31(29)38)18-30-25(11)15-28(16-26(30)12)42-19-45(41,36-32(21(3)4)34(39)43-23(7)8)37-33(22(5)6)35(40)44-24(9)10;1-11-15-40-30(37)32(7,8)34-43(39,35-33(9,10)31(38)41-16-12-2)21-42-26-17-23(5)28(24(6)18-26)20-25-13-14-29(36)27(19-25)22(3)4;1-9-13-38-30(35)23(7)32-41(37,33-24(8)31(36)39-14-10-2)19-40-26-15-21(5)28(22(6)16-26)18-25-11-12-29(34)27(17-25)20(3)4;1-7-11-36-28(33)17-30-39(35,31-18-29(34)37-12-8-2)19-38-24-13-21(5)26(22(6)14-24)16-23-9-10-27(32)25(15-23)20(3)4;1-26(23,24)10-21-11-8-14(19)18(15(20)9-11)25-17-7-6-16(22)12-4-2-3-5-13(12)17/h9-20,23-25,30,39-40,44-45,49H,7-8,21-22,26-29H2,1-6H3;13-17,20-24,32-33,38H,18-19H2,1-12H3,(H2,36,37,41);13-14,17-19,22,36H,11-12,15-16,20-21H2,1-10H3,(H2,34,35,39);11-12,15-17,20,23-24,34H,9-10,13-14,18-19H2,1-8H3,(H2,32,33,37);9-10,13-15,20,32H,7-8,11-12,16-19H2,1-6H3,(H2,30,31,35);2-9,21-22H,10H2,1H3,(H,23,24)/p+1/t39-,40-;32-,33-;;23-,24-;;/m00.0../s1 |
| InChIKey | UKWBAGQNKKHTHW-IVKHTIKOSA-O |
| XLogP | 39.77 |
| TPSA | 697.90 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 89 |
| Heavy Atoms | 247 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3575.01 |
| LogP ≤ 5 | 39.77 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|