C119H143F3N12O12S2 — CID 157233122
1-[(2S)-3-[4-[5-(4-tert-butylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 157233122) has the molecular formula C119H143F3N12O12S2 and a molecular weight of 2054.65 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[5-(4-tert-butylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid.
| Compound Name | 1-[(2S)-3-[4-[5-(4-tert-butylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid |
|---|---|
| PubChem CID | 157233122 |
| Molecular Formula | C119H143F3N12O12S2 |
| Molecular Weight | 2054.65 g/mol |
| Exact Mass | 2053.03 |
| IUPAC Name | 1-[(2S)-3-[4-[5-(4-tert-butylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid |
| SMILES | CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(C4=CCC(C(C)(C)C)CC4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.CCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C(F)(F)F)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.CCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C6CC6)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1 |
| InChI | InChI=1S/C43H51F3N4O4.C40H48N4O4S.C36H44N4O4S/c1-4-5-27-6-10-29(11-7-27)30-14-16-31(17-15-30)34-23-47-38(48-24-34)32-12-8-28(9-13-32)22-37(40(52)50-25-35(26-50)41(53)54)49-39(51)33-18-20-36(21-19-33)42(2,3)43(44,45)46;1-2-3-25-4-8-27(9-5-25)28-12-14-29(15-13-28)32-21-41-37(42-22-32)31-10-6-26(7-11-31)20-34(39(46)44-23-33(24-44)40(47)48)43-38(45)36-19-18-35(49-36)30-16-17-30;1-35(2,3)27-13-11-23(12-14-27)25-18-37-31(38-19-25)24-9-7-22(8-10-24)17-28(33(42)40-20-26(21-40)34(43)44)39-32(41)29-15-16-30(45-29)36(4,5)6/h8-9,12-13,16,18-21,23-24,27,29-30,35,37H,4-7,10-11,14-15,17,22,25-26H2,1-3H3,(H,49,51)(H,53,54);6-7,10-11,14,18-19,21-22,25,27-28,30,33-34H,2-5,8-9,12-13,15-17,20,23-24H2,1H3,(H,43,45)(H,47,48);7-11,15-16,18-19,26-28H,12-14,17,20-21H2,1-6H3,(H,39,41)(H,43,44)/t27?,29?,30?,37-;25?,27?,28?,34-;27?,28-/m000/s1 |
| InChIKey | AUIDUEYULLYHLR-CBFZMOIJSA-N |
| XLogP | 23.03 |
| TPSA | 337.47 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 148 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2054.65 |
| LogP ≤ 5 | 23.03 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 17 |