C140H167Br4Co2N19O12-2 — CID 160845148
5-(4-bromobenzene-5-id-1-yl)-2-cyclopentyl-1H-imidazole;2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)benzaldehyde;[2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]methanol;tert-butyl N-[[2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]methyl]-N-methylcarbamate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-methoxycarbonylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;carbanide;cobalt;methyl 2-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(methylaminomethyl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoate (PubChem CID 160845148) has the molecular formula C140H167Br4Co2N19O12-2 and a molecular weight of 2745.48 g/mol. Its IUPAC name is 5-(4-bromobenzene-5-id-1-yl)-2-cyclopentyl-1H-imidazole;2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)benzaldehyde;[2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]methanol;tert-butyl N-[[2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]methyl]-N-methylcarbamate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-methoxycarbonylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;carbanide;cobalt;methyl 2-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(methylaminomethyl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoate.
| Compound Name | 5-(4-bromobenzene-5-id-1-yl)-2-cyclopentyl-1H-imidazole;2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)benzaldehyde;[2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]methanol;tert-butyl N-[[2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]methyl]-N-methylcarbamate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-methoxycarbonylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;carbanide;cobalt;methyl 2-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(methylaminomethyl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoate |
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| PubChem CID | 160845148 |
| Molecular Formula | C140H167Br4Co2N19O12-2 |
| Molecular Weight | 2745.48 g/mol |
| Exact Mass | 2739.84 |
| IUPAC Name | 5-(4-bromobenzene-5-id-1-yl)-2-cyclopentyl-1H-imidazole;2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)benzaldehyde;[2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]methanol;tert-butyl N-[[2-bromo-5-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]methyl]-N-methylcarbamate;tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-methoxycarbonylphenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;carbanide;cobalt;methyl 2-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(methylaminomethyl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoate |
| SMILES | Brc1[c-]cc(-c2cnc(C3CCCC3)[nH]2)cc1.CN(Cc1cc(-c2cnc(C3CCCC3)[nH]2)ccc1Br)C(=O)OC(C)(C)C.CNCc1cc(-c2cnc(C3CCCC3)[nH]2)ccc1-c1ccc(C2=CN=C([C@@H]3CCCN3)C2)cc1C(=O)OC.COC(=O)c1cc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)ccc1-c1ccc(-c2cnc(C3CCCC3)[nH]2)cc1CN(C)C(=O)OC(C)(C)C.O=Cc1cc(-c2cnc(C3CCCC3)[nH]2)ccc1Br.OCc1cc(-c2cnc(C3CCCC3)[nH]2)ccc1Br.[CH3-].[Co].[Co] |
| InChI | InChI=1S/C42H53N5O6.C32H37N5O2.C21H28BrN3O2.C15H17BrN2O.C15H15BrN2O.C14H14BrN2.CH3.2Co/c1-41(2,3)52-39(49)46(7)25-30-20-28(35-24-44-37(45-35)26-12-9-10-13-26)16-17-31(30)32-18-15-27(21-33(32)38(48)51-8)29-22-34(43-23-29)36-14-11-19-47(36)40(50)53-42(4,5)6;1-33-17-24-14-22(30-19-36-31(37-30)20-6-3-4-7-20)10-11-25(24)26-12-9-21(15-27(26)32(38)39-2)23-16-29(35-18-23)28-8-5-13-34-28;1-21(2,3)27-20(26)25(4)13-16-11-15(9-10-17(16)22)18-12-23-19(24-18)14-7-5-6-8-14;2*16-13-6-5-11(7-12(13)9-19)14-8-17-15(18-14)10-3-1-2-4-10;15-12-7-5-10(6-8-12)13-9-16-14(17-13)11-3-1-2-4-11;;;/h15-18,20-21,23-24,26,36H,9-14,19,22,25H2,1-8H3,(H,44,45);9-12,14-15,18-20,28,33-34H,3-8,13,16-17H2,1-2H3,(H,36,37);9-12,14H,5-8,13H2,1-4H3,(H,23,24);5-8,10,19H,1-4,9H2,(H,17,18);5-10H,1-4H2,(H,17,18);5-7,9,11H,1-4H2,(H,16,17);1H3;;/q;;;;;2*-1;;/t36-;28-;;;;;;;/m00......./s1 |
| InChIKey | RDKPLSDNCAYBNI-LFUGTWJTSA-N |
| XLogP | 33.89 |
| TPSA | 399.38 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 177 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2745.48 |
| LogP ≤ 5 | 33.89 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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