C144H215BrF3MgN18O23+ — CID 167558704
magnesium;4-tert-butylaniline;tert-butyl (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide;cyclohexyl(methylidyne)azanium;hydride;(2R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde;2,2,2-trifluoroacetaldehyde;bromide (PubChem CID 167558704) has the molecular formula C144H215BrF3MgN18O23+ and a molecular weight of 2727.61 g/mol. Its IUPAC name is magnesium;4-tert-butylaniline;tert-butyl (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide;cyclohexyl(methylidyne)azanium;hydride;(2R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde;2,2,2-trifluoroacetaldehyde;bromide.
| Compound Name | magnesium;4-tert-butylaniline;tert-butyl (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide;cyclohexyl(methylidyne)azanium;hydride;(2R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde;2,2,2-trifluoroacetaldehyde;bromide |
|---|---|
| PubChem CID | 167558704 |
| Molecular Formula | C144H215BrF3MgN18O23+ |
| Molecular Weight | 2727.61 g/mol |
| Exact Mass | 2724.52 |
| IUPAC Name | magnesium;4-tert-butylaniline;tert-butyl (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide;cyclohexyl(methylidyne)azanium;hydride;(2R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde;2,2,2-trifluoroacetaldehyde;bromide |
| SMILES | C.C.C.C.C.C#[N+]C1CCCCC1.CC(C)(C)OC(=O)N1CC(=O)C[C@@H]1C(=O)O.CC(C)(C)c1ccc(N)cc1.CC1(O)CN[C@@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)C1.CC1(O)C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)N(C#N)C1.CC1(O)C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)N(C(=O)OC(C)(C)C)C1.CC1(O)C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.O=Cc1cccnc1.[Br-].[H-].[Mg+2] |
| InChI | InChI=1S/C34H48N4O5.C30H39N5O3.C29H40N4O3.C11H19NO5.C10H15NO5.C10H15N.C7H12N.C6H5NO.C2HF3O.5CH4.BrH.Mg.H/c1-32(2,3)24-15-17-26(18-16-24)38(30(40)27-20-34(7,42)22-37(27)31(41)43-33(4,5)6)28(23-12-11-19-35-21-23)29(39)36-25-13-9-8-10-14-25;1-29(2,3)22-12-14-24(15-13-22)35(28(37)25-17-30(4,38)19-34(25)20-31)26(21-9-8-16-32-18-21)27(36)33-23-10-6-5-7-11-23;1-28(2,3)21-12-14-23(15-13-21)33(27(35)24-17-29(4,36)19-31-24)25(20-9-8-16-30-18-20)26(34)32-22-10-6-5-7-11-22;1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-8-7-5-3-2-4-6-7;8-5-6-2-1-3-7-4-6;3-2(4,5)1-6;;;;;;;;/h11-12,15-19,21,25,27-28,42H,8-10,13-14,20,22H2,1-7H3,(H,36,39);8-9,12-16,18,23,25-26,38H,5-7,10-11,17,19H2,1-4H3,(H,33,36);8-9,12-16,18,22,24-25,31,36H,5-7,10-11,17,19H2,1-4H3,(H,32,34);7,16H,5-6H2,1-4H3,(H,13,14);7H,4-5H2,1-3H3,(H,13,14);4-7H,11H2,1-3H3;1,7H,2-6H2;1-5H;1H;5*1H4;1H;;/q;;;;;;+1;;;;;;;;;+2;-1/p-1/t27-,28?,34?;25-,26?,30?;24-,25?,29?;7-,11?;7-;;;;;;;;;;;;/m11111............/s1 |
| InChIKey | QAGACTYKKRIGFH-BLSYDFALSA-M |
| XLogP | 21.77 |
| TPSA | 564.58 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2727.61 |
| LogP ≤ 5 | 21.77 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'} |
|---|