C142H153F3N16O19S4 — CID 159684849
1-[(2S)-3-[4-[5-(4-butoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 159684849) has the molecular formula C142H153F3N16O19S4 and a molecular weight of 2573.14 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[5-(4-butoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.
| Compound Name | 1-[(2S)-3-[4-[5-(4-butoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid |
|---|---|
| PubChem CID | 159684849 |
| Molecular Formula | C142H153F3N16O19S4 |
| Molecular Weight | 2573.14 g/mol |
| Exact Mass | 2571.03 |
| IUPAC Name | 1-[(2S)-3-[4-[5-(4-butoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid |
| SMILES | CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.CC(C)COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.CCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.CCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1 |
| InChI | InChI=1S/C37H42N4O5S.2C36H40N4O5S.C33H31F3N4O4S/c1-5-6-7-18-46-29-14-12-25(13-15-29)27-20-38-33(39-21-27)26-10-8-24(9-11-26)19-30(35(43)41-22-28(23-41)36(44)45)40-34(42)31-16-17-32(47-31)37(2,3)4;1-22(2)21-45-28-12-10-24(11-13-28)26-17-37-32(38-18-26)25-8-6-23(7-9-25)16-29(34(42)40-19-27(20-40)35(43)44)39-33(41)30-14-15-31(46-30)36(3,4)5;1-5-6-17-45-28-13-11-24(12-14-28)26-19-37-32(38-20-26)25-9-7-23(8-10-25)18-29(34(42)40-21-27(22-40)35(43)44)39-33(41)30-15-16-31(46-30)36(2,3)4;1-32(2,3)27-13-12-26(45-27)29(41)39-25(30(42)40-17-23(18-40)31(43)44)14-19-4-6-21(7-5-19)28-37-15-22(16-38-28)20-8-10-24(11-9-20)33(34,35)36/h8-17,20-21,28,30H,5-7,18-19,22-23H2,1-4H3,(H,40,42)(H,44,45);6-15,17-18,22,27,29H,16,19-21H2,1-5H3,(H,39,41)(H,43,44);7-16,19-20,27,29H,5-6,17-18,21-22H2,1-4H3,(H,39,41)(H,43,44);4-13,15-16,23,25H,14,17-18H2,1-3H3,(H,39,41)(H,43,44)/t30-;2*29-;25-/m0000/s1 |
| InChIKey | MVQTXLHVUXHDTF-DPUJGIBQSA-N |
| XLogP | 25.02 |
| TPSA | 477.65 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 184 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2573.14 |
| LogP ≤ 5 | 25.02 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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