C172H189N32O25S2- — CID 157277821
4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-N-[4-[(4-formamidobenzoyl)amino]-6-methylpyrimidin-2-yl]benzene-1,4-dicarboxamide;3-(hydroxymethyl)-N-[2-[(3-methoxybenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-(hydroxymethyl)-N-[2-[(4-methoxybenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;4-methyl-2-[(4-sulfamoylbenzoyl)amino]-6-[[4-(sulfinatoamino)benzoyl]amino]pyrimidine;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 157277821) has the molecular formula C172H189N32O25S2- and a molecular weight of 3168.74 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-N-[4-[(4-formamidobenzoyl)amino]-6-methylpyrimidin-2-yl]benzene-1,4-dicarboxamide;3-(hydroxymethyl)-N-[2-[(3-methoxybenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-(hydroxymethyl)-N-[2-[(4-methoxybenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;4-methyl-2-[(4-sulfamoylbenzoyl)amino]-6-[[4-(sulfinatoamino)benzoyl]amino]pyrimidine;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide.
| Compound Name | 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-N-[4-[(4-formamidobenzoyl)amino]-6-methylpyrimidin-2-yl]benzene-1,4-dicarboxamide;3-(hydroxymethyl)-N-[2-[(3-methoxybenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-(hydroxymethyl)-N-[2-[(4-methoxybenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;4-methyl-2-[(4-sulfamoylbenzoyl)amino]-6-[[4-(sulfinatoamino)benzoyl]amino]pyrimidine;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide |
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| PubChem CID | 157277821 |
| Molecular Formula | C172H189N32O25S2- |
| Molecular Weight | 3168.74 g/mol |
| Exact Mass | 3166.39 |
| IUPAC Name | 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-N-[4-[(4-formamidobenzoyl)amino]-6-methylpyrimidin-2-yl]benzene-1,4-dicarboxamide;3-(hydroxymethyl)-N-[2-[(3-methoxybenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-(hydroxymethyl)-N-[2-[(4-methoxybenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;4-methyl-2-[(4-sulfamoylbenzoyl)amino]-6-[[4-(sulfinatoamino)benzoyl]amino]pyrimidine;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide |
| SMILES | CCCCCCCCOc1ccc(C(=O)Nc2nc(C)cc(NC(=O)c3ccc(C)cc3)n2)cc1.COc1ccc(C(=O)Nc2nc(C)cc(NC(=O)c3ccc(CO)cc3)n2)cc1.COc1cccc(C(=O)Nc2nc(C)cc(NC(=O)c3cccc(CO)c3)n2)c1.Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1.Cc1cc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1.Cc1cc(NC(=O)c2ccc(NC=O)cc2)nc(NC(=O)c2ccc(C(N)=O)cc2)n1.Cc1cc(NC(=O)c2ccc(NS(=O)[O-])cc2)nc(NC(=O)c2ccc(S(N)(=O)=O)cc2)n1 |
| InChI | InChI=1S/C35H48N4O2.C28H34N4O3.C27H32N4O2.C21H18N6O4.2C21H20N4O4.C19H18N6O6S2/c1-23-20-28(37-29(40)24-12-16-26(17-13-24)34(8,9)21-32(2,3)4)38-31(36-23)39-30(41)25-14-18-27(19-15-25)35(10,11)22-33(5,6)7;1-4-5-6-7-8-9-18-35-24-16-14-23(15-17-24)27(34)32-28-29-21(3)19-25(31-28)30-26(33)22-12-10-20(2)11-13-22;1-17-16-22(29-23(32)18-8-12-20(13-9-18)26(2,3)4)30-25(28-17)31-24(33)19-10-14-21(15-11-19)27(5,6)7;1-12-10-17(25-19(30)15-6-8-16(9-7-15)23-11-28)26-21(24-12)27-20(31)14-4-2-13(3-5-14)18(22)29;1-13-11-18(23-19(27)15-5-3-14(12-26)4-6-15)24-21(22-13)25-20(28)16-7-9-17(29-2)10-8-16;1-13-9-18(23-19(27)15-6-3-5-14(10-15)12-26)24-21(22-13)25-20(28)16-7-4-8-17(11-16)29-2;1-11-10-16(22-17(26)12-2-6-14(7-3-12)25-32(28)29)23-19(21-11)24-18(27)13-4-8-15(9-5-13)33(20,30)31/h12-20H,21-22H2,1-11H3,(H2,36,37,38,39,40,41);10-17,19H,4-9,18H2,1-3H3,(H2,29,30,31,32,33,34);8-16H,1-7H3,(H2,28,29,30,31,32,33);2-11H,1H3,(H2,22,29)(H,23,28)(H2,24,25,26,27,30,31);2*3-11,26H,12H2,1-2H3,(H2,22,23,24,25,27,28);2-10,25H,1H3,(H,28,29)(H2,20,30,31)(H2,21,22,23,24,26,27)/p-1 |
| InChIKey | GOZVQIKUUQLIMW-UHFFFAOYSA-M |
| XLogP | 29.62 |
| TPSA | 840.52 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 231 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3168.74 |
| LogP ≤ 5 | 29.62 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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