6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

C178H184N8O25S2 — CID 160653546

About 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (PubChem CID 160653546) has the molecular formula C178H184N8O25S2 and a molecular weight of 2905.63 g/mol. Its IUPAC name is 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
• PubChem CID: 160653546
• Molecular Formula: C178H184N8O25S2
• Molecular Weight: 2905.63 g/mol
• Exact Mass: 2903.32
• IUPAC Name: 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
• SMILES: [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccs2)cc1)C1CC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccoc2)cc1)C1CC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccsc2)cc1)C1CC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/C33H33NO4.2C32H32N2O4.C27H29NO5.2C27H29NO4S/c35-32(36)18-8-3-11-23-38-31-17-10-9-16-30(31)25-34(24-26-12-4-1-5-13-26)33(37)29-21-19-28(20-22-29)27-14-6-2-7-15-27;35-31(36)15-5-2-8-21-38-30-14-7-6-12-29(30)24-34(23-25-10-3-1-4-11-25)32(37)27-18-16-26(17-19-27)28-13-9-20-33-22-28;35-31(36)13-5-2-8-22-38-30-12-7-6-11-29(30)24-34(23-25-9-3-1-4-10-25)32(37)28-16-14-26(15-17-28)27-18-20-33-21-19-27;29-26(30)8-2-1-5-16-33-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-32-19-23;29-26(30)10-2-1-5-17-32-24-8-4-3-7-22(24)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)25-9-6-18-33-25;29-26(30)8-2-1-5-16-32-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-33-19-23/h1-2,4-7,9-10,12-17,19-22H,3,8,11,18,23-25H2,(H,35,36);1,3-4,6-7,9-14,16-20,22H,2,5,8,15,21,23-24H2,(H,35,36);1,3-4,6-7,9-12,14-21H,2,5,8,13,22-24H2,(H,35,36);3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30);3-4,6-9,11-14,18,23H,1-2,5,10,15-17,19H2,(H,29,30);3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)/i25D;2*24D;18D;19D;18D
• InChIKey: RKSVVJVNJIKORO-PDDDVNGHSA-N
• XLogP: 38.71
• TPSA: 439.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 75
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2905.63
LogP ≤ 5	38.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (CID 160653546) is 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccs2)cc1)C1CC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccoc2)cc1)C1CC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccsc2)cc1)C1CC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccncc2)cc1.

What is the InChIKey of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?

The InChIKey is RKSVVJVNJIKORO-PDDDVNGHSA-N. The full InChI is InChI=1S/C33H33NO4.2C32H32N2O4.C27H29NO5.2C27H29NO4S/c35-32(36)18-8-3-11-23-38-31-17-10-9-16-30(31)25-34(24-26-12-4-1-5-13-26)33(37)29-21-19-28(20-22-29)27-14-6-2-7-15-27;35-31(36)15-5-2-8-21-38-30-14-7-6-12-29(30)24-34(23-25-10-3-1-4-11-25)32(37)27-18-16-26(17-19-27)28-13-9-20-33-22-28;35-31(36)13-5-2-8-22-38-30-12-7-6-11-29(30)24-34(23-25-9-3-1-4-10-25)32(37)28-16-14-26(15-17-28)27-18-20-33-21-19-27;29-26(30)8-2-1-5-16-33-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-32-19-23;29-26(30)10-2-1-5-17-32-24-8-4-3-7-22(24)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)25-9-6-18-33-25;29-26(30)8-2-1-5-16-32-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-33-19-23/h1-2,4-7,9-10,12-17,19-22H,3,8,11,18,23-25H2,(H,35,36);1,3-4,6-7,9-14,16-20,22H,2,5,8,15,21,23-24H2,(H,35,36);1,3-4,6-7,9-12,14-21H,2,5,8,13,22-24H2,(H,35,36);3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30);3-4,6-9,11-14,18,23H,1-2,5,10,15-17,19H2,(H,29,30);3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)/i25D;2*24D;18D;19D;18D.

What are the key properties of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?

6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 2905.63 g/mol, XLogP of 38.71, 75 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 160653546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).