6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C163H163N7O20 — CID 157406003

IUPAC6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/3C33H33NO4.2C32H32N2O4/c3*35-32(36)18-8-3-11-23-38-31-17-10-9-16-30(31)25-34(24-26-12-4-1-5-13-26)33(37)29-21-19-28(20-22-29)27-14-6-2-7-15-27;2*35-31(36)15-5-2-8-21-38-30-14-7-6-12-29(30)24-34(23-25-10-3-1-4-11-25)32(37)27-18-16-26(17-19-27)28-13-9-20-33-22-28/h3*1-2,4-7,9-10,12-17,19-22H,3,8,11,18,23-25H2,(H,35,36);2*1,3-4,6-7,9-14,16-20,22H,2,5,8,15,21,23-24H2,(H,35,36)/i25D2;24D2;24D;24D2;23D
InChIKeyBNSKAWNHACODCT-HEHVUUSJSA-N
MW2548.17 g/mol
LogP34.89
Rot. Bonds65

About 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 157406003) has the molecular formula C163H163N7O20 and a molecular weight of 2548.17 g/mol. Its IUPAC name is 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID157406003
Molecular FormulaC163H163N7O20
Molecular Weight2548.17 g/mol
Exact Mass2546.25
IUPAC Name6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/3C33H33NO4.2C32H32N2O4/c3*35-32(36)18-8-3-11-23-38-31-17-10-9-16-30(31)25-34(24-26-12-4-1-5-13-26)33(37)29-21-19-28(20-22-29)27-14-6-2-7-15-27;2*35-31(36)15-5-2-8-21-38-30-14-7-6-12-29(30)24-34(23-25-10-3-1-4-11-25)32(37)27-18-16-26(17-19-27)28-13-9-20-33-22-28/h3*1-2,4-7,9-10,12-17,19-22H,3,8,11,18,23-25H2,(H,35,36);2*1,3-4,6-7,9-14,16-20,22H,2,5,8,15,21,23-24H2,(H,35,36)/i25D2;24D2;24D;24D2;23D
InChIKeyBNSKAWNHACODCT-HEHVUUSJSA-N
XLogP34.89
TPSA359.98 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds65
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002548.17
LogP ≤ 534.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

Ethyl 6-[3-[[isopropyl-[4-(4-pyridyl)benzoyl]amino]methyl]phenoxy]hexanoate
CID 70686323
4-(2-oxo-1-benzopyran-3-yl)-N-(3-pyridinylmethyl)benzamide
CID 2995798
Ethyl 4'-((methyl(3-(pyridin-4-yl)benzyl)carbamoyl)oxy)-[1,1'-biphenyl]-4-carboxylate
CID 17759482
6-[3-[[Propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 70682065
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584601
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-3-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584602
N,N-dimethyl-3-(2-phenylethoxy)-4-pyridin-3-ylbenzamide
CID 118735182
(2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid
CID 166177970
methyl 4-{[7-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate
CID 42277434
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584603
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methanone
CID 117911196
Piperidin-1-yl-[4-[(2-pyridin-2-ylphenoxy)methyl]phenyl]methanone
CID 156811035

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 157406003) is 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is BNSKAWNHACODCT-HEHVUUSJSA-N. The full InChI is InChI=1S/3C33H33NO4.2C32H32N2O4/c3*35-32(36)18-8-3-11-23-38-31-17-10-9-16-30(31)25-34(24-26-12-4-1-5-13-26)33(37)29-21-19-28(20-22-29)27-14-6-2-7-15-27;2*35-31(36)15-5-2-8-21-38-30-14-7-6-12-29(30)24-34(23-25-10-3-1-4-11-25)32(37)27-18-16-26(17-19-27)28-13-9-20-33-22-28/h3*1-2,4-7,9-10,12-17,19-22H,3,8,11,18,23-25H2,(H,35,36);2*1,3-4,6-7,9-14,16-20,22H,2,5,8,15,21,23-24H2,(H,35,36)/i25D2;24D2;24D;24D2;23D.
What are the key properties of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 2548.17 g/mol, XLogP of 34.89, 65 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 157406003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).