C189H237F18N21O34 — CID 158022404
tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-(methylamino)-8-methylimino-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(8-methylimino-2-oxodecyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;N,N'-dimethylpyrazole-1-carboximidamide (PubChem CID 158022404) has the molecular formula C189H237F18N21O34 and a molecular weight of 3689.05 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-(methylamino)-8-methylimino-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(8-methylimino-2-oxodecyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;N,N'-dimethylpyrazole-1-carboximidamide.
| Compound Name | tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-(methylamino)-8-methylimino-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(8-methylimino-2-oxodecyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;N,N'-dimethylpyrazole-1-carboximidamide |
|---|---|
| PubChem CID | 158022404 |
| Molecular Formula | C189H237F18N21O34 |
| Molecular Weight | 3689.05 g/mol |
| Exact Mass | 3686.72 |
| IUPAC Name | tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-(methylamino)-8-methylimino-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(8-methylimino-2-oxodecyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;N,N'-dimethylpyrazole-1-carboximidamide |
| SMILES | C/N=C(\NC)n1cccn1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(CC(=O)CCCCCC(=O)OCc3ccccc3)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=O)OCc4ccccc4)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(CC(=O)CCCCN)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCN)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.CC/C(CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(=N/C)NC)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)=N\C |
| InChI | InChI=1S/C70H80F6N4O14.C61H81F6N7O10.C52H66F6N6O10.C6H10N4/c1-67(2,3)93-65(87)79-29-27-55(40-79)91-63-47(35-53(81)23-15-9-17-25-61(85)89-42-45-19-11-7-12-20-45)31-51(69(71,72)73)33-49(63)37-59(83)57-39-58(78-44-77-57)60(84)38-50-34-52(70(74,75)76)32-48(64(50)92-56-28-30-80(41-56)66(88)94-68(4,5)6)36-54(82)24-16-10-18-26-62(86)90-43-46-21-13-8-14-22-46;1-11-44(68-8)18-14-12-15-19-45(75)30-38-26-42(60(62,63)64)28-40(54(38)81-47-22-24-73(35-47)56(79)83-58(2,3)4)32-51(77)49-34-50(72-37-71-49)52(78)33-41-29-43(61(65,66)67)27-39(31-46(76)20-16-13-17-21-53(69-9)70-10)55(41)82-48-23-25-74(36-48)57(80)84-59(5,6)7;1-49(2,3)73-47(69)63-17-13-39(28-63)71-45-31(23-37(65)11-7-9-15-59)19-35(51(53,54)55)21-33(45)25-43(67)41-27-42(62-30-61-41)44(68)26-34-22-36(52(56,57)58)20-32(24-38(66)12-8-10-16-60)46(34)72-40-14-18-64(29-40)48(70)74-50(4,5)6;1-7-6(8-2)10-5-3-4-9-10/h7-8,11-14,19-22,31-34,39,44,55-56H,9-10,15-18,23-30,35-38,40-43H2,1-6H3;26-29,34,37,47-48H,11-25,30-33,35-36H2,1-10H3,(H,69,70);19-22,27,30,39-40H,7-18,23-26,28-29,59-60H2,1-6H3;3-5H,1-2H3,(H,7,8)/b;68-44+;;/t55-,56-;47-,48-;39-,40-;/m111./s1 |
| InChIKey | FGFCIWGSAIRSSN-JIELPUGVSA-N |
| XLogP | 34.31 |
| TPSA | 698.40 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 79 |
| Heavy Atoms | 262 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3689.05 |
| LogP ≤ 5 | 34.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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