C106H133BrCl6N12O15 — CID 160900328
N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol (PubChem CID 160900328) has the molecular formula C106H133BrCl6N12O15 and a molecular weight of 2107.92 g/mol. Its IUPAC name is N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol.
| Compound Name | N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol |
|---|---|
| PubChem CID | 160900328 |
| Molecular Formula | C106H133BrCl6N12O15 |
| Molecular Weight | 2107.92 g/mol |
| Exact Mass | 2102.73 |
| IUPAC Name | N-[(2S)-3-(4-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-3-[4-(3-hydroxy-4-methylpent-1-ynyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-3-[4-(4-methyl-3-oxopent-1-ynyl)phenyl]-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;dichloromethane;hydrazine;methane;4-methylpent-1-yn-3-ol |
| SMILES | C.C#CC(O)C(C)C.CNC(=O)[C@H](Cc1ccc(-c2cc(C(C)C)[nH]n2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(C#CC(=O)C(C)C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)[C@H](Cc1ccc(C#CC(O)C(C)C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.ClCCl.NN |
| InChI | InChI=1S/C26H31ClN4O3.C26H31ClN2O4.C26H29ClN2O4.C20H22BrClN2O3.C6H10O.CH2Cl2.CH4.H4N2/c1-15(2)21-14-22(31-30-21)18-8-6-17(7-9-18)12-23(26(33)28-5)29-25(32)19-10-11-24(20(27)13-19)34-16(3)4;2*1-16(2)23(30)12-10-18-6-8-19(9-7-18)14-22(26(32)28-5)29-25(31)20-11-13-24(21(27)15-20)33-17(3)4;1-12(2)27-18-9-6-14(11-16(18)22)19(25)24-17(20(26)23-3)10-13-4-7-15(21)8-5-13;1-4-6(7)5(2)3;2-1-3;;1-2/h6-11,13-16,23H,12H2,1-5H3,(H,28,33)(H,29,32)(H,30,31);6-9,11,13,15-17,22-23,30H,14H2,1-5H3,(H,28,32)(H,29,31);6-9,11,13,15-17,22H,14H2,1-5H3,(H,28,32)(H,29,31);4-9,11-12,17H,10H2,1-3H3,(H,23,26)(H,24,25);1,5-7H,2-3H3;1H2;1H4;1-2H2/t23-;22-,23?;22-;17-;;;;/m0000..../s1 |
| InChIKey | SPKKYTZURHHUIO-LVQNKMKESA-N |
| XLogP | 17.59 |
| TPSA | 407.97 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2107.92 |
| LogP ≤ 5 | 17.59 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|