C158H180F4N34O18 — CID 167547217
1-[2-amino-5-(3-azabicyclo[3.2.1]octan-8-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 167547217) has the molecular formula C158H180F4N34O18 and a molecular weight of 2919.39 g/mol. Its IUPAC name is 1-[2-amino-5-(3-azabicyclo[3.2.1]octan-8-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
| Compound Name | 1-[2-amino-5-(3-azabicyclo[3.2.1]octan-8-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 167547217 |
| Molecular Formula | C158H180F4N34O18 |
| Molecular Weight | 2919.39 g/mol |
| Exact Mass | 2917.42 |
| IUPAC Name | 1-[2-amino-5-(3-azabicyclo[3.2.1]octan-8-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-[4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide |
| SMILES | COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C(N)CCC(=O)C3C4CCC3CNC4)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccc[nH]c4=O)CN3)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cccnc4C(F)(F)F)CN3)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cccnc4F)CN3)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3NCCc4cc(O)ccc43)C2)cc1 |
| InChI | InChI=1S/C33H43N7O4.C32H34F3N7O3.C31H34FN7O3.C31H35N7O4.C31H34N6O4/c1-39-28-11-5-21(14-27(28)37-38-39)16-36-32(42)29-15-22(13-20-3-8-25(44-2)9-4-20)19-40(29)33(43)26(34)10-12-30(41)31-23-6-7-24(31)18-35-17-23;1-41-27-10-7-20(13-25(27)39-40-41)16-38-30(43)28-14-21(12-19-5-8-23(45-2)9-6-19)18-42(28)31(44)26-15-22(17-37-26)24-4-3-11-36-29(24)32(33,34)35;1-38-27-10-7-20(13-25(27)36-37-38)16-35-30(40)28-14-21(12-19-5-8-23(42-2)9-6-19)18-39(28)31(41)26-15-22(17-34-26)24-4-3-11-33-29(24)32;1-37-27-10-7-20(13-25(27)35-36-37)16-34-30(40)28-14-21(12-19-5-8-23(42-2)9-6-19)18-38(28)31(41)26-15-22(17-33-26)24-4-3-11-32-29(24)39;1-36-27-10-5-20(14-26(27)34-35-36)17-33-30(39)28-15-21(13-19-3-7-24(41-2)8-4-19)18-37(28)31(40)29-25-9-6-23(38)16-22(25)11-12-32-29/h3-5,8-9,11,14,22-24,26,29,31,35H,6-7,10,12-13,15-19,34H2,1-2H3,(H,36,42);3-11,13,21-22,26,28,37H,12,14-18H2,1-2H3,(H,38,43);3-11,13,21-22,26,28,34H,12,14-18H2,1-2H3,(H,35,40);3-11,13,21-22,26,28,33H,12,14-18H2,1-2H3,(H,32,39)(H,34,40);3-10,14,16,21,28-29,32,38H,11-13,15,17-18H2,1-2H3,(H,33,39) |
| InChIKey | BYFBORDHBOWPIO-UHFFFAOYSA-N |
| XLogP | 12.85 |
| TPSA | 628.86 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 214 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2919.39 |
| LogP ≤ 5 | 12.85 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|