6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

C115H132N6O18S — CID 159218144

IUPAC6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C1CCCC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccs2)cc1)C1CCCC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccoc2)cc1)C1CCCC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cn[nH]c2)cc1)C1CCCC1
InChIInChI=1S/2C29H33NO5.C29H33NO4S.C28H33N3O4/c31-28(32)14-2-1-7-19-34-27-12-6-3-9-24(27)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)26-13-8-20-35-26;31-28(32)12-2-1-7-18-35-27-11-6-3-8-24(27)20-30(26-9-4-5-10-26)29(33)23-15-13-22(14-16-23)25-17-19-34-21-25;31-28(32)14-2-1-7-19-34-26-12-6-3-9-24(26)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)27-13-8-20-35-27;32-27(33)12-2-1-7-17-35-26-11-6-3-8-23(26)20-31(25-9-4-5-10-25)28(34)22-15-13-21(14-16-22)24-18-29-30-19-24/h3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32);3,6,8,11,13-17,19,21,26H,1-2,4-5,7,9-10,12,18,20H2,(H,31,32);3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32);3,6,8,11,13-16,18-19,25H,1-2,4-5,7,9-10,12,17,20H2,(H,29,30)(H,32,33)/i21D;20D;21D;20D
InChIKeyKRIMDUPJVXBORO-KXEVVYRYSA-N
MW1922.44 g/mol
LogP25.82
Rot. Bonds48

About 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (PubChem CID 159218144) has the molecular formula C115H132N6O18S and a molecular weight of 1922.44 g/mol. Its IUPAC name is 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
PubChem CID159218144
Molecular FormulaC115H132N6O18S
Molecular Weight1922.44 g/mol
Exact Mass1920.96
IUPAC Name6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C1CCCC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccs2)cc1)C1CCCC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccoc2)cc1)C1CCCC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cn[nH]c2)cc1)C1CCCC1
InChIInChI=1S/2C29H33NO5.C29H33NO4S.C28H33N3O4/c31-28(32)14-2-1-7-19-34-27-12-6-3-9-24(27)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)26-13-8-20-35-26;31-28(32)12-2-1-7-18-35-27-11-6-3-8-24(27)20-30(26-9-4-5-10-26)29(33)23-15-13-22(14-16-23)25-17-19-34-21-25;31-28(32)14-2-1-7-19-34-26-12-6-3-9-24(26)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)27-13-8-20-35-27;32-27(33)12-2-1-7-17-35-26-11-6-3-8-23(26)20-31(25-9-4-5-10-25)28(34)22-15-13-21(14-16-22)24-18-29-30-19-24/h3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32);3,6,8,11,13-17,19,21,26H,1-2,4-5,7,9-10,12,18,20H2,(H,31,32);3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32);3,6,8,11,13-16,18-19,25H,1-2,4-5,7,9-10,12,17,20H2,(H,29,30)(H,32,33)/i21D;20D;21D;20D
InChIKeyKRIMDUPJVXBORO-KXEVVYRYSA-N
XLogP25.82
TPSA322.32 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001922.44
LogP ≤ 525.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 158462881
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270909
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoate
CID 121270157
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270452
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270682
6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopentyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 161100181
6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(furan-3-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(furan-3-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 160988338
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate
CID 121270245
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 86281167
6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270730

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (CID 159218144) is 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C1CCCC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccs2)cc1)C1CCCC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccoc2)cc1)C1CCCC1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cn[nH]c2)cc1)C1CCCC1.
What is the InChIKey of 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is KRIMDUPJVXBORO-KXEVVYRYSA-N. The full InChI is InChI=1S/2C29H33NO5.C29H33NO4S.C28H33N3O4/c31-28(32)14-2-1-7-19-34-27-12-6-3-9-24(27)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)26-13-8-20-35-26;31-28(32)12-2-1-7-18-35-27-11-6-3-8-24(27)20-30(26-9-4-5-10-26)29(33)23-15-13-22(14-16-23)25-17-19-34-21-25;31-28(32)14-2-1-7-19-34-26-12-6-3-9-24(26)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)27-13-8-20-35-27;32-27(33)12-2-1-7-17-35-26-11-6-3-8-23(26)20-31(25-9-4-5-10-25)28(34)22-15-13-21(14-16-22)24-18-29-30-19-24/h3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32);3,6,8,11,13-17,19,21,26H,1-2,4-5,7,9-10,12,18,20H2,(H,31,32);3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32);3,6,8,11,13-16,18-19,25H,1-2,4-5,7,9-10,12,17,20H2,(H,29,30)(H,32,33)/i21D;20D;21D;20D.
What are the key properties of 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 1922.44 g/mol, XLogP of 25.82, 48 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 159218144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).