C186H187F3N18O31 — CID 157318561
[(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]carbamate;[(1R)-1-(4-ethylphenyl)butyl] N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[2-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxymethyl]benzoate;(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate;[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate;pyridin-3-ylmethyl N-[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl]carbamate (PubChem CID 157318561) has the molecular formula C186H187F3N18O31 and a molecular weight of 3227.63 g/mol. Its IUPAC name is [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]carbamate;[(1R)-1-(4-ethylphenyl)butyl] N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[2-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxymethyl]benzoate;(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate;[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate;pyridin-3-ylmethyl N-[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl]carbamate.
| Compound Name | [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]carbamate;[(1R)-1-(4-ethylphenyl)butyl] N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[2-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxymethyl]benzoate;(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate;[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate;pyridin-3-ylmethyl N-[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl]carbamate |
|---|---|
| PubChem CID | 157318561 |
| Molecular Formula | C186H187F3N18O31 |
| Molecular Weight | 3227.63 g/mol |
| Exact Mass | 3225.36 |
| IUPAC Name | [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]carbamate;[(1R)-1-(4-ethylphenyl)butyl] N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[2-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxymethyl]benzoate;(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate;[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate;pyridin-3-ylmethyl N-[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl]carbamate |
| SMILES | CCC[C@@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2O)cc1)c1ccc(CC)cc1.CCC[C@@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2O)cc1)c1ccc(OCCN(C)C)cc1.CC[C@H](NC(=O)O[C@@H](c1ccccc1)c1cccnc1)c1ccc(C(=O)Nc2ccccc2O)cc1.COC(=O)c1ccc(COC(=O)NC(C)(C)c2ccc(C(=O)Nc3ccccc3O)cc2)cc1.C[C@H](NC(=O)O[C@@H](C)c1cccnc1)c1ccc(C(=O)Nc2ccccc2O)cc1.Cc1ccc(COC(=O)N[C@H](CC(F)(F)F)c2ccc(C(=O)Nc3ccccc3O)cc2)cc1.O=C(N[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2O)cc1)OCc1cccnc1 |
| InChI | InChI=1S/C29H35N3O5.C29H27N3O4.C27H23N3O4.C27H30N2O4.C26H26N2O6.C25H23F3N2O4.C23H23N3O4/c1-4-7-27(22-14-16-24(17-15-22)36-19-18-32(2)3)37-29(35)30-20-21-10-12-23(13-11-21)28(34)31-25-8-5-6-9-26(25)33;1-2-24(20-14-16-22(17-15-20)28(34)31-25-12-6-7-13-26(25)33)32-29(35)36-27(21-9-4-3-5-10-21)23-11-8-18-30-19-23;31-24-11-5-4-10-23(24)29-26(32)22-14-12-21(13-15-22)25(20-8-2-1-3-9-20)30-27(33)34-18-19-7-6-16-28-17-19;1-3-7-25(21-14-10-19(4-2)11-15-21)33-27(32)28-18-20-12-16-22(17-13-20)26(31)29-23-8-5-6-9-24(23)30;1-26(2,28-25(32)34-16-17-8-10-19(11-9-17)24(31)33-3)20-14-12-18(13-15-20)23(30)27-21-6-4-5-7-22(21)29;1-16-6-8-17(9-7-16)15-34-24(33)30-21(14-25(26,27)28)18-10-12-19(13-11-18)23(32)29-20-4-2-3-5-22(20)31;1-15(25-23(29)30-16(2)19-6-5-13-24-14-19)17-9-11-18(12-10-17)22(28)26-20-7-3-4-8-21(20)27/h5-6,8-17,27,33H,4,7,18-20H2,1-3H3,(H,30,35)(H,31,34);3-19,24,27,33H,2H2,1H3,(H,31,34)(H,32,35);1-17,25,31H,18H2,(H,29,32)(H,30,33);5-6,8-17,25,30H,3-4,7,18H2,1-2H3,(H,28,32)(H,29,31);4-15,29H,16H2,1-3H3,(H,27,30)(H,28,32);2-13,21,31H,14-15H2,1H3,(H,29,32)(H,30,33);3-16,27H,1-2H3,(H,25,29)(H,26,28)/t27-;24-,27-;2*25-;;21-;15-,16-/m1001.10/s1 |
| InChIKey | BDWWFFNAXFNHFK-YUYLWEBXSA-N |
| XLogP | 37.44 |
| TPSA | 691.06 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 238 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3227.63 |
| LogP ≤ 5 | 37.44 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'} |
|---|