C149H183ClF6IN33O26P2 — CID 157135700
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-[[2-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylamino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-propoxyethyl)amino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylamino]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide;deuterioethane;iodophosphane;phosphane;hydrochloride (PubChem CID 157135700) has the molecular formula C149H183ClF6IN33O26P2 and a molecular weight of 3191.61 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-[[2-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylamino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-propoxyethyl)amino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylamino]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide;deuterioethane;iodophosphane;phosphane;hydrochloride.
| Compound Name | 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-[[2-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylamino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-propoxyethyl)amino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylamino]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide;deuterioethane;iodophosphane;phosphane;hydrochloride |
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| PubChem CID | 157135700 |
| Molecular Formula | C149H183ClF6IN33O26P2 |
| Molecular Weight | 3191.61 g/mol |
| Exact Mass | 3189.22 |
| IUPAC Name | 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-[[2-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylamino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-propoxyethyl)amino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylamino]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide;deuterioethane;iodophosphane;phosphane;hydrochloride |
| SMILES | CCCOCCN(Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC5CC5)C(=O)OC(C)(C)C)c4)n3)c(C(F)F)n2)cc1)C(=O)OC(C)(C)C.Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN)cc21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CNCCOCCN(Cc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(N(CC7CC7)C(=O)OC(C)(C)C)c6)n5)c(C(F)F)n4)cc3)C(=O)OC(C)(C)C)cc21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CNCCOCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)cc21.P.PI.[2H]CC |
| InChI | InChI=1S/C52H61F2N11O10.C42H45F2N11O6.C39H49F2N7O7.C14H16N4O3.C2H6.ClH.H2IP.H3P/c1-51(2,3)74-49(70)62(21-23-72-22-20-55-26-33-12-15-38-40(24-33)61(7)48(69)65(38)39-16-17-42(66)59-46(39)68)27-31-10-13-35(14-11-31)64-29-36(43(60-64)44(53)54)57-45(67)37-30-73-47(58-37)34-18-19-56-41(25-34)63(28-32-8-9-32)50(71)75-52(4,5)6;1-53-34-18-27(6-9-32(34)55(42(53)59)33-10-11-36(56)51-40(33)58)21-46-15-17-60-16-14-45-20-25-4-7-29(8-5-25)54-23-30(37(52-54)38(43)44)49-39(57)31-24-61-41(50-31)28-12-13-47-35(19-28)48-22-26-2-3-26;1-8-18-52-19-17-46(36(50)54-38(2,3)4)21-25-11-13-28(14-12-25)48-23-29(32(45-48)33(40)41)43-34(49)30-24-53-35(44-30)27-15-16-42-31(20-27)47(22-26-9-10-26)37(51)55-39(5,6)7;1-17-11-6-8(7-15)2-3-9(11)18(14(17)21)10-4-5-12(19)16-13(10)20;1-2;;1-2;/h10-15,18-19,24-25,29-30,32,39,44,55H,8-9,16-17,20-23,26-28H2,1-7H3,(H,57,67)(H,59,66,68);4-9,12-13,18-19,23-24,26,33,38,45-46H,2-3,10-11,14-17,20-22H2,1H3,(H,47,48)(H,49,57)(H,51,56,58);11-16,20,23-24,26,33H,8-10,17-19,21-22H2,1-7H3,(H,43,49);2-3,6,10H,4-5,7,15H2,1H3,(H,16,19,20);1-2H3;1H;2H2;1H3/i;;;;1D;;; |
| InChIKey | SRGMWYJASFLFRT-TTZHHZLVSA-N |
| XLogP | 22.82 |
| TPSA | 696.81 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 218 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3191.61 |
| LogP ≤ 5 | 22.82 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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