C155H256F3KN42O17 — CID 161009739
potassium;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;imidazol-1-yl-(1-methylcyclohexyl)methanone;hydroxide (PubChem CID 161009739) has the molecular formula C155H256F3KN42O17 and a molecular weight of 3076.12 g/mol. Its IUPAC name is potassium;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;imidazol-1-yl-(1-methylcyclohexyl)methanone;hydroxide.
| Compound Name | potassium;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;imidazol-1-yl-(1-methylcyclohexyl)methanone;hydroxide |
|---|---|
| PubChem CID | 161009739 |
| Molecular Formula | C155H256F3KN42O17 |
| Molecular Weight | 3076.12 g/mol |
| Exact Mass | 3074.00 |
| IUPAC Name | potassium;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;imidazol-1-yl-(1-methylcyclohexyl)methanone;hydroxide |
| SMILES | CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nccc(NC3CCN(C(=O)C(F)(F)F)CC3)n2)nn1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nccc(NC3CCN(C(=O)C4(C)CCCCC4)CC3)n2)nn1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nccc(NC3CCNCC3)n2)nn1.CC1(C(=O)N2CCC(Nc3ccnc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)n3)CC2)CCCCC1.CC1(C(=O)n2ccnc2)CCCCC1.[K+].[OH-] |
| InChI | InChI=1S/C42H70N10O5.C36H57F3N10O5.C34H58N10O4.C32H54N10O.C11H16N2O.K.H2O/c1-40(2,3)56-38(54)50(25-15-27-52(34-16-10-8-11-17-34)39(55)57-41(4,5)6)24-14-26-51-31-33(47-48-51)30-44-37-43-23-18-35(46-37)45-32-19-28-49(29-20-32)36(53)42(7)21-12-9-13-22-42;1-34(2,3)53-32(51)47(19-11-21-49(28-12-8-7-9-13-28)33(52)54-35(4,5)6)18-10-20-48-25-27(44-45-48)24-41-31-40-17-14-29(43-31)42-26-15-22-46(23-16-26)30(50)36(37,38)39;1-33(2,3)47-31(45)42(21-11-23-44(28-12-8-7-9-13-28)32(46)48-34(4,5)6)20-10-22-43-25-27(40-41-43)24-37-30-36-19-16-29(39-30)38-26-14-17-35-18-15-26;1-32(15-6-3-7-16-32)30(43)41-22-13-27(14-23-41)37-29-12-20-35-31(38-29)36-24-28-25-42(40-39-28)21-9-18-33-17-8-19-34-26-10-4-2-5-11-26;1-11(5-3-2-4-6-11)10(14)13-8-7-12-9-13;;/h18,23,31-32,34H,8-17,19-22,24-30H2,1-7H3,(H2,43,44,45,46);14,17,25-26,28H,7-13,15-16,18-24H2,1-6H3,(H2,40,41,42,43);16,19,25-26,28,35H,7-15,17-18,20-24H2,1-6H3,(H2,36,37,38,39);12,20,25-27,33-34H,2-11,13-19,21-24H2,1H3,(H2,35,36,37,38);7-9H,2-6H2,1H3;;1H2/q;;;;;+1;/p-1 |
| InChIKey | TWZAEYWXBHBIDP-UHFFFAOYSA-M |
| XLogP | 22.97 |
| TPSA | 661.35 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 59 |
| Heavy Atoms | 218 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3076.12 |
| LogP ≤ 5 | 22.97 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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