6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C161H166N14O20 — CID 159112498

About 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 159112498) has the molecular formula C161H166N14O20 and a molecular weight of 2626.23 g/mol. Its IUPAC name is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 159112498
• Molecular Formula: C161H166N14O20
• Molecular Weight: 2626.23 g/mol
• Exact Mass: 2624.30
• IUPAC Name: 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/C33H34N2O4.4C32H33N3O4/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;3*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/h1,3-4,6-9,11-15,17-20,22H,2,5,10,16,21,23-25H2,(H,36,37);3*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)/i23D2;24D2;21D2;21D;24D2
• InChIKey: KERCNJJPAYPFCH-JVWQMXMRSA-N
• XLogP: 30.87
• TPSA: 450.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 70
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2626.23
LogP ≤ 5	30.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 159112498) is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccncc2)cc1.

What is the InChIKey of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The InChIKey is KERCNJJPAYPFCH-JVWQMXMRSA-N. The full InChI is InChI=1S/C33H34N2O4.4C32H33N3O4/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;3*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/h1,3-4,6-9,11-15,17-20,22H,2,5,10,16,21,23-25H2,(H,36,37);3*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)/i23D2;24D2;21D2;21D;24D2.

What are the key properties of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 2626.23 g/mol, XLogP of 30.87, 70 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 159112498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).