C173H206BBr2N25O22 — CID 160861562
5-(6-bromonaphthalen-2-yl)-2-cyclopentyl-1H-imidazole;tert-butyl 2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(dimethylamino)-2-phenylacetic acid;4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160861562) has the molecular formula C173H206BBr2N25O22 and a molecular weight of 3158.32 g/mol. Its IUPAC name is 5-(6-bromonaphthalen-2-yl)-2-cyclopentyl-1H-imidazole;tert-butyl 2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(dimethylamino)-2-phenylacetic acid;4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
| Compound Name | 5-(6-bromonaphthalen-2-yl)-2-cyclopentyl-1H-imidazole;tert-butyl 2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(dimethylamino)-2-phenylacetic acid;4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate |
|---|---|
| PubChem CID | 160861562 |
| Molecular Formula | C173H206BBr2N25O22 |
| Molecular Weight | 3158.32 g/mol |
| Exact Mass | 3154.42 |
| IUPAC Name | 5-(6-bromonaphthalen-2-yl)-2-cyclopentyl-1H-imidazole;tert-butyl 2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(dimethylamino)-2-phenylacetic acid;4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate |
| SMILES | Brc1ccc2cc(-c3cnc(C4CCCC4)[nH]3)ccc2c1.CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CN(C)[C@@H](C(=O)O)c1ccccc1.COC(=O)CC(C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C |
| InChI | InChI=1S/C47H52N8O4.C42H49N7O5.C24H34BN3O4.C24H27BrN4O3.C18H17BrN2.C10H13NO2.C8H14O4/c1-29(2)41(52-47(58)59-5)45(56)54-23-9-13-39(54)43-49-28-38(51-43)36-22-21-34-25-33(19-20-35(34)26-36)30-15-17-31(18-16-30)37-27-48-44(50-37)40-14-10-24-55(40)46(57)42(53(3)4)32-11-7-6-8-12-32;1-25(2)36(47-40(51)53-6)39(50)48-19-7-9-34(48)37-44-24-33(46-37)31-18-17-29-21-28(15-16-30(29)22-31)26-11-13-27(14-12-26)32-23-43-38(45-32)35-10-8-20-49(35)41(52)54-42(3,4)5;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;1-14(2)21(28-24(31)32-3)23(30)29-10-4-5-20(29)22-26-13-19(27-22)17-7-6-16-12-18(25)9-8-15(16)11-17;19-16-8-7-13-9-15(6-5-14(13)10-16)17-11-20-18(21-17)12-3-1-2-4-12;1-11(2)9(10(12)13)8-6-4-3-5-7-8;1-5(2)6(8(10)11)4-7(9)12-3/h6-8,11-12,15-22,25-29,39-42H,9-10,13-14,23-24H2,1-5H3,(H,48,50)(H,49,51)(H,52,58);11-18,21-25,34-36H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,51);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);6-9,11-14,20-21H,4-5,10H2,1-3H3,(H,26,27)(H,28,31);5-12H,1-4H2,(H,20,21);3-7,9H,1-2H3,(H,12,13);5-6H,4H2,1-3H3,(H,10,11)/t39?,40-,41-,42+;34?,35?,36-;;20?,21-;;9-;/m00.0.1./s1 |
| InChIKey | SKODCLWVVATEBK-QLVKYLNBSA-N |
| XLogP | 34.12 |
| TPSA | 581.91 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 223 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3158.32 |
| LogP ≤ 5 | 34.12 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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