C129H149Cl4F9LiN21O32S6 — CID 162078364
lithium;2-amino-2-methylpropanoic acid;2-(2-aminopropan-2-yl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[2-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]propan-2-yl]carbamate;benzyl hydrogen carbonate;5-chloro-4-(trifluoromethyl)pyridin-2-amine;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1,3-thiazole-5-carboxylate;2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid;2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1,3-thiazole-5-carboxylic acid;pyrrolidine-2,5-dione;sulfane;hydroxide (PubChem CID 162078364) has the molecular formula C129H149Cl4F9LiN21O32S6 and a molecular weight of 3017.86 g/mol. Its IUPAC name is lithium;2-amino-2-methylpropanoic acid;2-(2-aminopropan-2-yl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[2-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]propan-2-yl]carbamate;benzyl hydrogen carbonate;5-chloro-4-(trifluoromethyl)pyridin-2-amine;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1,3-thiazole-5-carboxylate;2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid;2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1,3-thiazole-5-carboxylic acid;pyrrolidine-2,5-dione;sulfane;hydroxide.
| Compound Name | lithium;2-amino-2-methylpropanoic acid;2-(2-aminopropan-2-yl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[2-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]propan-2-yl]carbamate;benzyl hydrogen carbonate;5-chloro-4-(trifluoromethyl)pyridin-2-amine;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1,3-thiazole-5-carboxylate;2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid;2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1,3-thiazole-5-carboxylic acid;pyrrolidine-2,5-dione;sulfane;hydroxide |
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| PubChem CID | 162078364 |
| Molecular Formula | C129H149Cl4F9LiN21O32S6 |
| Molecular Weight | 3017.86 g/mol |
| Exact Mass | 3013.78 |
| IUPAC Name | lithium;2-amino-2-methylpropanoic acid;2-(2-aminopropan-2-yl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[2-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]propan-2-yl]carbamate;benzyl hydrogen carbonate;5-chloro-4-(trifluoromethyl)pyridin-2-amine;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1,3-thiazole-5-carboxylate;2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid;2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1,3-thiazole-5-carboxylic acid;pyrrolidine-2,5-dione;sulfane;hydroxide |
| SMILES | CC(C)(N)C(=O)O.CC(C)(N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(C)(NC(=O)OCc1ccccc1)C(=O)O.CC(C)(NC(=O)OCc1ccccc1)C(N)=O.CC(C)(NC(=O)OCc1ccccc1)C(N)=S.CC(C)(NC(=O)OCc1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(C)(NC(=O)OCc1ccccc1)c1ncc(C(=O)O)s1.CCOC(=O)C(Cl)C=O.CCOC(=O)c1cnc(C(C)(C)NC(=O)OCc2ccccc2)s1.Nc1cc(C(F)(F)F)c(Cl)cn1.O=C(O)OCc1ccccc1.O=C1CCC(=O)N1.S.[Li+].[OH-] |
| InChI | InChI=1S/C21H18ClF3N4O3S.C17H20N2O4S.C15H16N2O4S.C13H12ClF3N4OS.C12H16N2O3.C12H16N2O2S.C12H15NO4.C8H8O3.C6H4ClF3N2.C5H7ClO3.C4H5NO2.C4H9NO2.Li.H2O.H2S/c1-20(2,29-19(31)32-11-12-6-4-3-5-7-12)18-27-10-15(33-18)17(30)28-16-8-13(21(23,24)25)14(22)9-26-16;1-4-22-14(20)13-10-18-15(24-13)17(2,3)19-16(21)23-11-12-8-6-5-7-9-12;1-15(2,13-16-8-11(22-13)12(18)19)17-14(20)21-9-10-6-4-3-5-7-10;1-12(2,18)11-20-5-8(23-11)10(22)21-9-3-6(13(15,16)17)7(14)4-19-9;1-12(2,10(13)15)14-11(16)17-8-9-6-4-3-5-7-9;1-12(2,10(13)17)14-11(15)16-8-9-6-4-3-5-7-9;1-12(2,10(14)15)13-11(16)17-8-9-6-4-3-5-7-9;9-8(10)11-6-7-4-2-1-3-5-7;7-4-2-12-5(11)1-3(4)6(8,9)10;1-2-9-5(8)4(6)3-7;6-3-1-2-4(7)5-3;1-4(2,5)3(6)7;;;/h3-10H,11H2,1-2H3,(H,29,31)(H,26,28,30);5-10H,4,11H2,1-3H3,(H,19,21);3-8H,9H2,1-2H3,(H,17,20)(H,18,19);3-5H,18H2,1-2H3,(H,19,21,22);3-7H,8H2,1-2H3,(H2,13,15)(H,14,16);3-7H,8H2,1-2H3,(H2,13,17)(H,14,15);3-7H,8H2,1-2H3,(H,13,16)(H,14,15);1-5H,6H2,(H,9,10);1-2H,(H2,11,12);3-4H,2H2,1H3;1-2H2,(H,5,6,7);5H2,1-2H3,(H,6,7);;2*1H2/q;;;;;;;;;;;;+1;;/p-1 |
| InChIKey | ZBZVSRLUOGJCFM-UHFFFAOYSA-M |
| XLogP | 21.44 |
| TPSA | 829.85 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 202 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3017.86 |
| LogP ≤ 5 | 21.44 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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