C127H132N12O16 — CID 159457838
6-[2-[[(4-phenylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 159457838) has the molecular formula C127H132N12O16 and a molecular weight of 2082.52 g/mol. Its IUPAC name is 6-[2-[[(4-phenylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid.
| Compound Name | 6-[2-[[(4-phenylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid |
|---|---|
| PubChem CID | 159457838 |
| Molecular Formula | C127H132N12O16 |
| Molecular Weight | 2082.52 g/mol |
| Exact Mass | 2080.99 |
| IUPAC Name | 6-[2-[[(4-phenylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid |
| SMILES | O=C(O)CCCCCOc1ccccc1CN(CCc1ccccn1)C(=O)c1ccc(-c2ccccc2)cc1.O=C(O)CCCCCOc1ccccc1CN(CCc1ccccn1)C(=O)c1ccc(-c2cccnc2)cc1.O=C(O)CCCCCOc1ccccc1CN(CCc1ccccn1)C(=O)c1ccc(-c2ccncc2)cc1.O=C(O)CCCCCOc1ccccc1CN(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1 |
| InChI | InChI=1S/C33H34N2O4.2C32H33N3O4.C30H32N4O4/c36-32(37)16-5-2-10-24-39-31-15-7-6-13-29(31)25-35(23-21-30-14-8-9-22-34-30)33(38)28-19-17-27(18-20-28)26-11-3-1-4-12-26;36-31(37)13-2-1-7-22-39-30-12-4-3-9-28(30)24-35(21-18-29-11-5-6-20-34-29)32(38)26-16-14-25(15-17-26)27-10-8-19-33-23-27;36-31(37)11-2-1-7-23-39-30-10-4-3-8-28(30)24-35(22-18-29-9-5-6-19-34-29)32(38)27-14-12-25(13-15-27)26-16-20-33-21-17-26;35-29(36)11-2-1-7-19-38-28-10-4-3-8-25(28)22-34(18-16-27-9-5-6-17-31-27)30(37)24-14-12-23(13-15-24)26-20-32-33-21-26/h1,3-4,6-9,11-15,17-20,22H,2,5,10,16,21,23-25H2,(H,36,37);3-6,8-12,14-17,19-20,23H,1-2,7,13,18,21-22,24H2,(H,36,37);3-6,8-10,12-17,19-21H,1-2,7,11,18,22-24H2,(H,36,37);3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36) |
| InChIKey | LUFBEKIDMFZTFC-UHFFFAOYSA-N |
| XLogP | 24.14 |
| TPSA | 373.38 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 155 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2082.52 |
| LogP ≤ 5 | 24.14 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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