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

C186H192N12O24S6 — CID 161445021

IUPAC6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccs2)cc1.[2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccsc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccs2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccsc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/6C31H32N2O4S/c3*34-30(35)13-2-1-7-21-37-28-11-4-3-9-26(28)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)29-12-8-22-38-29;3*34-30(35)11-2-1-7-20-37-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-38-23-27/h3*3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3*3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35)/i23D2;20D2;20D;22D2;19D2;19D
InChIKeyVZTXRLJHPJYZQF-AQGMYUCESA-N
MW3182.11 g/mol
LogP40.31
Rot. Bonds84

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

6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 161445021) has the molecular formula C186H192N12O24S6 and a molecular weight of 3182.11 g/mol. Its IUPAC name is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID161445021
Molecular FormulaC186H192N12O24S6
Molecular Weight3182.11 g/mol
Exact Mass3179.31
IUPAC Name6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccs2)cc1.[2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccsc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccs2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccsc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/6C31H32N2O4S/c3*34-30(35)13-2-1-7-21-37-28-11-4-3-9-26(28)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)29-12-8-22-38-29;3*34-30(35)11-2-1-7-20-37-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-38-23-27/h3*3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3*3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35)/i23D2;20D2;20D;22D2;19D2;19D
InChIKeyVZTXRLJHPJYZQF-AQGMYUCESA-N
XLogP40.31
TPSA478.38 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds84
Heavy Atoms228
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003182.11
LogP ≤ 540.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 161445021) is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccs2)cc1.[2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccsc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccs2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccsc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is VZTXRLJHPJYZQF-AQGMYUCESA-N. The full InChI is InChI=1S/6C31H32N2O4S/c3*34-30(35)13-2-1-7-21-37-28-11-4-3-9-26(28)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)29-12-8-22-38-29;3*34-30(35)11-2-1-7-20-37-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-38-23-27/h3*3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3*3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35)/i23D2;20D2;20D;22D2;19D2;19D.
What are the key properties of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 3182.11 g/mol, XLogP of 40.31, 84 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 161445021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).