C174H202F12N22O26 — CID 160848059
tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid;1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[(2S)-2-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 160848059) has the molecular formula C174H202F12N22O26 and a molecular weight of 3245.63 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid;1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[(2S)-2-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide.
| Compound Name | tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid;1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[(2S)-2-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide |
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| PubChem CID | 160848059 |
| Molecular Formula | C174H202F12N22O26 |
| Molecular Weight | 3245.63 g/mol |
| Exact Mass | 3243.50 |
| IUPAC Name | tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid;1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[(2S)-2-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide |
| SMILES | CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOC)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1 |
| InChI | InChI=1S/C58H79F3N6O12.C44H51F3N6O5.C40H43F3N6O5.C32H29F3N4O4/c1-5-66(6-2)49-17-18-51(50(42-49)52-41-46(19-20-62-52)55(69)63-43-44-11-7-14-48(39-44)58(59,60)61)64-56(70)45-12-8-13-47(40-45)57(71)65(3)22-23-67-21-9-15-53(67)54(68)16-10-24-73-27-28-75-31-32-77-35-36-79-38-37-78-34-33-76-30-29-74-26-25-72-4;1-7-52(8-2)34-17-18-36(35(27-34)37-26-31(19-20-48-37)39(54)49-28-29-12-9-15-33(24-29)44(45,46)47)50-40(55)30-13-10-14-32(25-30)41(56)51(6)22-23-53-21-11-16-38(53)42(57)58-43(3,4)5;1-4-48(5-2)31-14-15-33(32(24-31)34-23-28(16-17-44-34)36(50)45-25-26-9-6-12-30(21-26)40(41,42)43)46-37(51)27-10-7-11-29(22-27)38(52)47(3)19-20-49-18-8-13-35(49)39(53)54;1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35/h7-8,11-14,17-20,39-42,53H,5-6,9-10,15-16,21-38,43H2,1-4H3,(H,63,69)(H,64,70);9-10,12-15,17-20,24-27,38H,7-8,11,16,21-23,28H2,1-6H3,(H,49,54)(H,50,55);6-7,9-12,14-17,21-24,35H,4-5,8,13,18-20,25H2,1-3H3,(H,45,50)(H,46,51)(H,53,54);5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)/t53-;38-;35-;/m000./s1 |
| InChIKey | SIXAGGPQOOSXSP-GKZGEARYSA-N |
| XLogP | 28.03 |
| TPSA | 559.78 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 77 |
| Heavy Atoms | 234 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3245.63 |
| LogP ≤ 5 | 28.03 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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