C124H161BrCs2K2LiN27O31S — CID 159765144
dicesium;lithium;dipotassium;tert-butyl 4-bromobutanoate;tert-butyl N-[2-(1H-indazol-5-yloxy)ethyl]carbamate;3-[5-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid;ethyl 3-[5-(2-aminoethoxy)indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-[5-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]indazol-1-yl]propanoate;hydride;1H-indazol-5-ol;2-methylsulfanyl-4,5-dihydro-1H-imidazole;oxido formate;hydroxide (PubChem CID 159765144) has the molecular formula C124H161BrCs2K2LiN27O31S and a molecular weight of 2988.73 g/mol. Its IUPAC name is dicesium;lithium;dipotassium;tert-butyl 4-bromobutanoate;tert-butyl N-[2-(1H-indazol-5-yloxy)ethyl]carbamate;3-[5-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid;ethyl 3-[5-(2-aminoethoxy)indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-[5-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]indazol-1-yl]propanoate;hydride;1H-indazol-5-ol;2-methylsulfanyl-4,5-dihydro-1H-imidazole;oxido formate;hydroxide.
| Compound Name | dicesium;lithium;dipotassium;tert-butyl 4-bromobutanoate;tert-butyl N-[2-(1H-indazol-5-yloxy)ethyl]carbamate;3-[5-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid;ethyl 3-[5-(2-aminoethoxy)indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-[5-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]indazol-1-yl]propanoate;hydride;1H-indazol-5-ol;2-methylsulfanyl-4,5-dihydro-1H-imidazole;oxido formate;hydroxide |
|---|---|
| PubChem CID | 159765144 |
| Molecular Formula | C124H161BrCs2K2LiN27O31S |
| Molecular Weight | 2988.73 g/mol |
| Exact Mass | 2985.83 |
| IUPAC Name | dicesium;lithium;dipotassium;tert-butyl 4-bromobutanoate;tert-butyl N-[2-(1H-indazol-5-yloxy)ethyl]carbamate;3-[5-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid;ethyl 3-[5-(2-aminoethoxy)indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-[5-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]indazol-1-yl]propanoate;hydride;1H-indazol-5-ol;2-methylsulfanyl-4,5-dihydro-1H-imidazole;oxido formate;hydroxide |
| SMILES | CC(C)(C)OC(=O)CCCBr.CC(C)(C)OC(=O)NCCOc1ccc2[nH]ncc2c1.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2cc(OCCN)ccc21.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2cc(OCCNC(=O)OC(C)(C)C)ccc21.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2cc(OCCNC3=NCCN3)ccc21.COc1ccc(C(CC(=O)O)n2ncc3cc(OCCNC4=NCCN4)ccc32)cn1.CSC1=NCCN1.O=CO[O-].O=CO[O-].Oc1ccc2[nH]ncc2c1.[Cs+].[Cs+].[H-].[H-].[K+].[K+].[Li+].[OH-] |
| InChI | InChI=1S/C25H32N4O6.C23H28N6O4.C21H24N6O4.C20H24N4O4.C14H19N3O3.C8H15BrO2.C7H6N2O.C4H8N2S.2CH2O3.2Cs.2K.Li.H2O.2H/c1-6-33-23(30)14-21(17-7-10-22(32-5)27-15-17)29-20-9-8-19(13-18(20)16-28-29)34-12-11-26-24(31)35-25(2,3)4;1-3-32-22(30)13-20(16-4-7-21(31-2)27-14-16)29-19-6-5-18(12-17(19)15-28-29)33-11-10-26-23-24-8-9-25-23;1-30-19-5-2-14(12-25-19)18(11-20(28)29)27-17-4-3-16(10-15(17)13-26-27)31-9-8-24-21-22-6-7-23-21;1-3-27-20(25)11-18(14-4-7-19(26-2)22-12-14)24-17-6-5-16(28-9-8-21)10-15(17)13-23-24;1-14(2,3)20-13(18)15-6-7-19-11-4-5-12-10(8-11)9-16-17-12;1-8(2,3)11-7(10)5-4-6-9;10-6-1-2-7-5(3-6)4-8-9-7;1-7-4-5-2-3-6-4;2*2-1-4-3;;;;;;;;/h7-10,13,15-16,21H,6,11-12,14H2,1-5H3,(H,26,31);4-7,12,14-15,20H,3,8-11,13H2,1-2H3,(H2,24,25,26);2-5,10,12-13,18H,6-9,11H2,1H3,(H,28,29)(H2,22,23,24);4-7,10,12-13,18H,3,8-9,11,21H2,1-2H3;4-5,8-9H,6-7H2,1-3H3,(H,15,18)(H,16,17);4-6H2,1-3H3;1-4,10H,(H,8,9);2-3H2,1H3,(H,5,6);2*1,3H;;;;;;1H2;;/q;;;;;;;;;;5*+1;;2*-1/p-3 |
| InChIKey | IHISEULVIOQIRV-UHFFFAOYSA-K |
| XLogP | -1.97 |
| TPSA | 754.63 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 189 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2988.73 |
| LogP ≤ 5 | -1.97 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 54 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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