C125H130N12O17 — CID 159089390
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 159089390) has the molecular formula C125H130N12O17 and a molecular weight of 2076.51 g/mol. Its IUPAC name is 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid.
| Compound Name | 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid |
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| PubChem CID | 159089390 |
| Molecular Formula | C125H130N12O17 |
| Molecular Weight | 2076.51 g/mol |
| Exact Mass | 2074.99 |
| IUPAC Name | 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid |
| SMILES | [2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1 |
| InChI | InChI=1S/2C32H33N3O4.C31H32N2O5.C30H32N4O4/c36-31(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;34-30(35)13-2-1-7-21-37-29-11-4-3-9-26(29)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)28-12-8-22-38-28;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/h3-6,8-12,14-17,19-20,23H,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);3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i2*24D;23D;22D |
| InChIKey | KBWBAUMRLBVCAO-YIEFACAQSA-N |
| XLogP | 23.74 |
| TPSA | 386.52 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 154 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2076.51 |
| LogP ≤ 5 | 23.74 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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