C153H180F6N12O20 — CID 159435787
(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide (PubChem CID 159435787) has the molecular formula C153H180F6N12O20 and a molecular weight of 2621.17 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide.
| Compound Name | (2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide |
|---|---|
| PubChem CID | 159435787 |
| Molecular Formula | C153H180F6N12O20 |
| Molecular Weight | 2621.17 g/mol |
| Exact Mass | 2619.33 |
| IUPAC Name | (2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide |
| SMILES | CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1cccc2cccnc12.CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1ccccc1F.CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1ccccn1.CC1(NC(=O)C[C@H](CC(=O)CCc2ccc(F)cc2)C(=O)NCCCC(=O)c2cccc(-c3ccccc3)c2)CC1.Cc1ccc(C(=O)CCCNC(=O)[C@@H](CC(=O)CCc2ccc(F)cc2)CC(=O)NC(C)(C)C)c2ccccc12 |
| InChI | InChI=1S/C34H37FN2O4.C33H39FN2O4.C31H36FN3O4.C28H34F2N2O4.C27H34FN3O4/c1-34(18-19-34)37-32(40)23-28(22-30(38)17-14-24-12-15-29(35)16-13-24)33(41)36-20-6-11-31(39)27-10-5-9-26(21-27)25-7-3-2-4-8-25;1-22-11-18-29(28-9-6-5-8-27(22)28)30(38)10-7-19-35-32(40)24(21-31(39)36-33(2,3)4)20-26(37)17-14-23-12-15-25(34)16-13-23;1-31(2,3)35-28(38)20-23(19-25(36)16-13-21-11-14-24(32)15-12-21)30(39)34-18-6-10-27(37)26-9-4-7-22-8-5-17-33-29(22)26;1-28(2,3)32-26(35)18-20(17-22(33)15-12-19-10-13-21(29)14-11-19)27(36)31-16-6-9-25(34)23-7-4-5-8-24(23)30;1-27(2,3)31-25(34)18-20(17-22(32)14-11-19-9-12-21(28)13-10-19)26(35)30-16-6-8-24(33)23-7-4-5-15-29-23/h2-5,7-10,12-13,15-16,21,28H,6,11,14,17-20,22-23H2,1H3,(H,36,41)(H,37,40);5-6,8-9,11-13,15-16,18,24H,7,10,14,17,19-21H2,1-4H3,(H,35,40)(H,36,39);4-5,7-9,11-12,14-15,17,23H,6,10,13,16,18-20H2,1-3H3,(H,34,39)(H,35,38);4-5,7-8,10-11,13-14,20H,6,9,12,15-18H2,1-3H3,(H,31,36)(H,32,35);4-5,7,9-10,12-13,15,20H,6,8,11,14,16-18H2,1-3H3,(H,30,35)(H,31,34)/t28-;24-;23-;2*20-/m00000/s1 |
| InChIKey | LROHSJKGLXJEIF-JPMYFCIPSA-N |
| XLogP | 25.05 |
| TPSA | 487.48 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 67 |
| Heavy Atoms | 191 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2621.17 |
| LogP ≤ 5 | 25.05 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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