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

C131H159N9O20 — CID 158637000

IUPAC6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(CCN1CCOCC1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(CCN1CCOCC1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/3C33H40N2O5.C32H39N3O5/c3*36-32(37)14-5-2-8-23-40-31-13-7-6-12-30(31)26-35(20-9-19-34-21-24-39-25-22-34)33(38)29-17-15-28(16-18-29)27-10-3-1-4-11-27;36-31(37)11-2-1-5-21-40-30-10-4-3-8-29(30)25-35(18-7-17-34-19-22-39-23-20-34)32(38)27-14-12-26(13-15-27)28-9-6-16-33-24-28/h3*1,3-4,6-7,10-13,15-18H,2,5,8-9,14,19-26H2,(H,36,37);3-4,6,8-10,12-16,24H,1-2,5,7,11,17-23,25H2,(H,36,37)/i26D2;20D2;20D;25D2
InChIKeyHZWWRPLVYSEYLZ-ZATFPSPSSA-N
MW2186.80 g/mol
LogP22.36
Rot. Bonds60

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

6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 158637000) has the molecular formula C131H159N9O20 and a molecular weight of 2186.80 g/mol. Its IUPAC name is 6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID158637000
Molecular FormulaC131H159N9O20
Molecular Weight2186.80 g/mol
Exact Mass2185.21
IUPAC Name6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(CCN1CCOCC1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(CCN1CCOCC1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/3C33H40N2O5.C32H39N3O5/c3*36-32(37)14-5-2-8-23-40-31-13-7-6-12-30(31)26-35(20-9-19-34-21-24-39-25-22-34)33(38)29-17-15-28(16-18-29)27-10-3-1-4-11-27;36-31(37)11-2-1-5-21-40-30-10-4-3-8-29(30)25-35(18-7-17-34-19-22-39-23-20-34)32(38)27-14-12-26(13-15-27)28-9-6-16-33-24-28/h3*1,3-4,6-7,10-13,15-18H,2,5,8-9,14,19-26H2,(H,36,37);3-4,6,8-10,12-16,24H,1-2,5,7,11,17-23,25H2,(H,36,37)/i26D2;20D2;20D;25D2
InChIKeyHZWWRPLVYSEYLZ-ZATFPSPSSA-N
XLogP22.36
TPSA330.13 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds60
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002186.80
LogP ≤ 522.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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

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Related Compounds

6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 159112498
6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid
CID 121270185
6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270730
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
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
N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 140890704
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270682
N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide
CID 157202407
N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 121270741
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 158637000) is 6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(CCN1CCOCC1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(CCN1CCOCC1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is HZWWRPLVYSEYLZ-ZATFPSPSSA-N. The full InChI is InChI=1S/3C33H40N2O5.C32H39N3O5/c3*36-32(37)14-5-2-8-23-40-31-13-7-6-12-30(31)26-35(20-9-19-34-21-24-39-25-22-34)33(38)29-17-15-28(16-18-29)27-10-3-1-4-11-27;36-31(37)11-2-1-5-21-40-30-10-4-3-8-29(30)25-35(18-7-17-34-19-22-39-23-20-34)32(38)27-14-12-26(13-15-27)28-9-6-16-33-24-28/h3*1,3-4,6-7,10-13,15-18H,2,5,8-9,14,19-26H2,(H,36,37);3-4,6,8-10,12-16,24H,1-2,5,7,11,17-23,25H2,(H,36,37)/i26D2;20D2;20D;25D2.
What are the key properties of 6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 2186.80 g/mol, XLogP of 22.36, 60 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 158637000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).