6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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-[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

C124H128N8O16S4 — CID 158772540

IUPAC6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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-[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([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccs2)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/4C31H32N2O4S/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;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);3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35)/i23D2;20D2;20D;22D2
InChIKeyIQBBGORLRVFTIZ-QWWJVRAWSA-N
MW2121.74 g/mol
LogP26.88
Rot. Bonds56

About 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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-[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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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 158772540) has the molecular formula C124H128N8O16S4 and a molecular weight of 2121.74 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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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 CID158772540
Molecular FormulaC124H128N8O16S4
Molecular Weight2121.74 g/mol
Exact Mass2119.88
IUPAC Name6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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-[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([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccs2)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/4C31H32N2O4S/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;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);3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35)/i23D2;20D2;20D;22D2
InChIKeyIQBBGORLRVFTIZ-QWWJVRAWSA-N
XLogP26.88
TPSA318.92 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds56
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002121.74
LogP ≤ 526.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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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Launch Full Analysis

Related Compounds

Dioxidanium;bis(3,5-bis(5-pyridin-4-ylthiophen-2-yl)pyridine);bis(4-(4-carboxyphenoxy)benzoate);nickel(2+)
CID 168338367
4-[2-[4-(4-carboxyphenyl)-6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-2-pyridinyl]-6-[4-[(E)-2-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)ethenyl]-2-pyridinyl]-4-pyridinyl]benzoic acid
CID 68397471
6-[2-[[2-Pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 86281303
6-[2-[[2-Pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 117629835
6-[2-[[(1,1-Dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270124
6-[2-[Deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270182
6-[2-[Deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270525
6-[2-[[(1,1,2,2-Tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270627
6-[2-[[(1,1-Dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270636
6-[2-[Dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270793
6-[2-[Dideuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270825
6-[2-[[(1,1,2,2-Tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270829

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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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 158772540) is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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-[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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccs2)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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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 IQBBGORLRVFTIZ-QWWJVRAWSA-N. The full InChI is InChI=1S/4C31H32N2O4S/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;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);3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35)/i23D2;20D2;20D;22D2.
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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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 2121.74 g/mol, XLogP of 26.88, 56 rotatable bonds, 4 hydrogen bond donors, and 20 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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-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 158772540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).