C189H251F5N18O16S — CID 158341366
benzyl 2-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-propanoyloxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-5-methylbenzoate;[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1R)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-1-[1-[[1-(4-ethyl-2-formyloxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate (PubChem CID 158341366) has the molecular formula C189H251F5N18O16S and a molecular weight of 3158.25 g/mol. Its IUPAC name is benzyl 2-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-propanoyloxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-5-methylbenzoate;[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1R)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-1-[1-[[1-(4-ethyl-2-formyloxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate.
| Compound Name | benzyl 2-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-propanoyloxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-5-methylbenzoate;[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1R)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-1-[1-[[1-(4-ethyl-2-formyloxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate |
|---|---|
| PubChem CID | 158341366 |
| Molecular Formula | C189H251F5N18O16S |
| Molecular Weight | 3158.25 g/mol |
| Exact Mass | 3155.90 |
| IUPAC Name | benzyl 2-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-propanoyloxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-5-methylbenzoate;[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1R)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-1-[1-[[1-(4-ethyl-2-formyloxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate |
| SMILES | CCC(=O)O[C@H]1CCC[C@@H]1[C@@](CN(C)C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1.CCC(=O)O[C@H]1CCC[C@@H]1[C@](CN(C)C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1.CCC(=O)O[C@H]1CCC[C@@H]1[C@](Cn1ccnc1CC)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C)cc3C(=O)OCc3ccccc3)C2)CC1.CCC(=O)O[C@H]1CCC[C@@H]1[C@](Cn1ccnc1CC)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(CC)cc3OC=O)C2)CC1.CCC(=O)O[C@H]1CCC[C@@H]1[C@](Cn1ccnc1CC)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(C)(=O)=O)cc3)C2)CC1 |
| InChI | InChI=1S/C45H55FN4O4.C39H51FN4O4.C37H49FN4O4S.2C34H48FN3O2/c1-4-42-47-21-24-49(42)31-45(36-13-9-14-37(46)26-36,39-15-10-16-41(39)54-43(51)5-2)35-19-22-48(23-20-35)27-34-28-50(29-34)40-18-17-32(3)25-38(40)44(52)53-30-33-11-7-6-8-12-33;1-4-28-13-14-34(36(21-28)47-27-45)44-24-29(25-44)23-42-18-15-30(16-19-42)39(31-9-7-10-32(40)22-31,26-43-20-17-41-37(43)5-2)33-11-8-12-35(33)48-38(46)6-3;1-4-35-39-18-21-41(35)26-37(29-8-6-9-30(38)22-29,33-10-7-11-34(33)46-36(43)5-2)28-16-19-40(20-17-28)23-27-24-42(25-27)31-12-14-32(15-13-31)47(3,44)45;2*1-5-33(39)40-32-11-7-10-31(32)34(24-36(3)4,28-8-6-9-29(35)20-28)27-16-18-37(19-17-27)21-26-22-38(23-26)30-14-12-25(2)13-15-30/h6-9,11-14,17-18,21,24-26,34-35,39,41H,4-5,10,15-16,19-20,22-23,27-31H2,1-3H3;7,9-10,13-14,17,20-22,27,29-30,33,35H,4-6,8,11-12,15-16,18-19,23-26H2,1-3H3;6,8-9,12-15,18,21-22,27-28,33-34H,4-5,7,10-11,16-17,19-20,23-26H2,1-3H3;2*6,8-9,12-15,20,26-27,31-32H,5,7,10-11,16-19,21-24H2,1-4H3/t39-,41-,45-;33-,35-,39-;33-,34-,37-;31-,32-,34+;31-,32-,34-/m00000/s1 |
| InChIKey | GREXDNJULWQMCU-RRHWXMFUSA-N |
| XLogP | 32.45 |
| TPSA | 310.58 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 229 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3158.25 |
| LogP ≤ 5 | 32.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|