C125H154N12O21 — CID 158608101
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 158608101) has the molecular formula C125H154N12O21 and a molecular weight of 2164.69 g/mol. Its IUPAC name is 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
| Compound Name | 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid |
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| PubChem CID | 158608101 |
| Molecular Formula | C125H154N12O21 |
| Molecular Weight | 2164.69 g/mol |
| Exact Mass | 2163.16 |
| IUPAC Name | 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid |
| SMILES | [2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2cn[nH]c2)cc1 |
| InChI | InChI=1S/2C32H39N3O5.C31H38N2O6.C30H38N4O5/c36-31(37)11-2-1-5-21-40-30-10-4-3-8-29(30)25-35(18-7-17-34-19-22-39-23-20-34)32(38)27-14-12-26(13-15-27)28-9-6-16-33-24-28;36-31(37)9-2-1-5-22-40-30-8-4-3-7-29(30)25-35(19-6-18-34-20-23-39-24-21-34)32(38)28-12-10-26(11-13-28)27-14-16-33-17-15-27;34-30(35)11-2-1-5-20-38-29-9-4-3-8-27(29)24-33(17-7-16-32-18-22-37-23-19-32)31(36)26-14-12-25(13-15-26)28-10-6-21-39-28;35-29(36)9-2-1-5-18-39-28-8-4-3-7-26(28)23-34(15-6-14-33-16-19-38-20-17-33)30(37)25-12-10-24(11-13-25)27-21-31-32-22-27/h3-4,6,8-10,12-16,24H,1-2,5,7,11,17-23,25H2,(H,36,37);3-4,7-8,10-17H,1-2,5-6,9,18-25H2,(H,36,37);3-4,6,8-10,12-15,21H,1-2,5,7,11,16-20,22-24H2,(H,34,35);3-4,7-8,10-13,21-22H,1-2,5-6,9,14-20,23H2,(H,31,32)(H,35,36)/i2*25D;24D;23D |
| InChIKey | HWMIOCBKKJSECX-JSCBOJDUSA-N |
| XLogP | 20.07 |
| TPSA | 384.84 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 158 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2164.69 |
| LogP ≤ 5 | 20.07 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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