C185H204F12N34O30S2 — CID 163937742
2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-2-[[2-[5-methyl-4-[1-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 163937742) has the molecular formula C185H204F12N34O30S2 and a molecular weight of 3675.98 g/mol. Its IUPAC name is 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-2-[[2-[5-methyl-4-[1-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
| Compound Name | 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-2-[[2-[5-methyl-4-[1-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide |
|---|---|
| PubChem CID | 163937742 |
| Molecular Formula | C185H204F12N34O30S2 |
| Molecular Weight | 3675.98 g/mol |
| Exact Mass | 3673.47 |
| IUPAC Name | 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-2-[[2-[5-methyl-4-[1-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide |
| SMILES | C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCCCCNC(=O)c4ccc(Nc5ncc(C(F)(F)F)c(NCc6cccc(S(C)(=O)=O)c6)n5)cc4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCCN4CCC(c5cc(OC(C)C)c(Nc6cc(Nc7ccccc7C(=O)NC)c(C(F)(F)F)cn6)cc5C)CC4)c3C2=O)C(=O)N1.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCN(CCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c1 |
| InChI | InChI=1S/C51H59F3N8O7.C46H52F3N9O6.C44H46F3N9O9S.C44H47F3N8O8S/c1-30(2)69-43-26-36(31(3)25-40(43)60-44-27-39(37(28-57-44)51(52,53)54)59-38-15-9-8-13-34(38)47(64)55-5)33-19-23-61(24-20-33)22-11-7-6-10-21-56-45(63)29-68-42-16-12-14-35-46(42)50(67)62(49(35)66)41-18-17-32(4)58-48(41)65;1-50-42(60)30-12-7-8-14-33(30)53-36-27-39(52-28-32(36)46(47,48)49)54-34-17-16-29(26-38(34)64-2)57-24-22-56(23-25-57)21-10-6-4-3-5-9-20-51-35-15-11-13-31-41(35)45(63)58(44(31)62)37-18-19-40(59)55-43(37)61;1-66(63,64)30-8-5-7-27(23-30)24-49-38-32(44(45,46)47)25-50-43(53-38)51-29-13-11-28(12-14-29)40(60)55-21-19-54(20-22-55)18-4-2-3-17-48-36(58)26-65-34-10-6-9-31-37(34)42(62)56(41(31)61)33-15-16-35(57)52-39(33)59;1-27-15-20-34(40(58)52-27)55-41(59)32-13-10-14-35(37(32)42(55)60)63-26-36(56)48-21-7-5-3-4-6-8-22-49-39(57)29-16-18-30(19-17-29)53-43-51-25-33(44(45,46)47)38(54-43)50-24-28-11-9-12-31(23-28)64(2,61)62/h8-9,12-16,25-28,30,33,41H,4,6-7,10-11,17-24,29H2,1-3,5H3,(H,55,64)(H,56,63)(H,58,65)(H2,57,59,60);7-8,11-17,26-28,37,51H,3-6,9-10,18-25H2,1-2H3,(H,50,60)(H2,52,53,54)(H,55,59,61);5-14,23,25,33H,2-4,15-22,24,26H2,1H3,(H,48,58)(H,52,57,59)(H2,49,50,51,53);9-14,16-19,23,25,34H,1,3-8,15,20-22,24,26H2,2H3,(H,48,56)(H,49,57)(H,52,58)(H2,50,51,53,54) |
| InChIKey | ROGNBNUELCVDOU-UHFFFAOYSA-N |
| XLogP | 24.99 |
| TPSA | 807.97 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 74 |
| Heavy Atoms | 263 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3675.98 |
| LogP ≤ 5 | 24.99 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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