2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid

C44H42ClF3N4O7 — CID 167159880

About 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid

2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid (PubChem CID 167159880) has the molecular formula C44H42ClF3N4O7 and a molecular weight of 831.29 g/mol. Its IUPAC name is 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid
• PubChem CID: 167159880
• Molecular Formula: C44H42ClF3N4O7
• Molecular Weight: 831.29 g/mol
• Exact Mass: 830.27
• IUPAC Name: 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC(C)C(=O)O)c(C(F)(F)F)c2)c1C
• InChI: InChI=1S/C44H42ClF3N4O7/c1-25-32(24-59-41-18-40(58-23-30-15-29(19-49)20-50-21-30)33(17-38(41)45)22-52-28(4)43(55)56)7-5-9-35(25)36-10-6-8-34(26(36)2)31-11-12-39(37(16-31)44(46,47)48)57-14-13-51-27(3)42(53)54/h5-12,15-18,20-21,27-28,51-52H,13-14,22-24H2,1-4H3,(H,53,54)(H,55,56)
• InChIKey: HBDKPVRHIXNOKI-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 163.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.29
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid?

The IUPAC name of 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid (CID 167159880) is 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid.

What is the SMILES notation for 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid?

The canonical SMILES for 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC(C)C(=O)O)c(C(F)(F)F)c2)c1C.

What is the InChIKey of 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid?

The InChIKey is HBDKPVRHIXNOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42ClF3N4O7/c1-25-32(24-59-41-18-40(58-23-30-15-29(19-49)20-50-21-30)33(17-38(41)45)22-52-28(4)43(55)56)7-5-9-35(25)36-10-6-8-34(26(36)2)31-11-12-39(37(16-31)44(46,47)48)57-14-13-51-27(3)42(53)54/h5-12,15-18,20-21,27-28,51-52H,13-14,22-24H2,1-4H3,(H,53,54)(H,55,56).

What are the key properties of 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid?

2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid has a molecular weight of 831.29 g/mol, XLogP of 8.74, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid is sourced from PubChem (CID 167159880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).