6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C122H129N7O17S2 — CID 158343990

IUPAC6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccoc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C31H32N2O5.2C31H32N2O4S.C29H33NO4/c34-30(35)11-2-1-7-20-38-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-37-23-27;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;1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35);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);3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i22D;23D;22D;21D
InChIKeyGRMUVBOAOOUCSU-GKNLUHTHSA-N
MW2033.56 g/mol
LogP26.12
Rot. Bonds54

About 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 158343990) has the molecular formula C122H129N7O17S2 and a molecular weight of 2033.56 g/mol. Its IUPAC name is 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID158343990
Molecular FormulaC122H129N7O17S2
Molecular Weight2033.56 g/mol
Exact Mass2031.91
IUPAC Name6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccoc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C31H32N2O5.2C31H32N2O4S.C29H33NO4/c34-30(35)11-2-1-7-20-38-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-37-23-27;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;1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35);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);3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i22D;23D;22D;21D
InChIKeyGRMUVBOAOOUCSU-GKNLUHTHSA-N
XLogP26.12
TPSA319.17 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds54
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002033.56
LogP ≤ 526.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

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-[[2-Deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270186
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-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 158343990) is 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccoc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is GRMUVBOAOOUCSU-GKNLUHTHSA-N. The full InChI is InChI=1S/C31H32N2O5.2C31H32N2O4S.C29H33NO4/c34-30(35)11-2-1-7-20-38-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-37-23-27;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;1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35);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);3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i22D;23D;22D;21D.
What are the key properties of 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 2033.56 g/mol, XLogP of 26.12, 54 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 158343990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).