2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid

C42H38Cl3N5O6 — CID 166802946

About 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid

2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid (PubChem CID 166802946) has the molecular formula C42H38Cl3N5O6 and a molecular weight of 815.15 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid
• PubChem CID: 166802946
• Molecular Formula: C42H38Cl3N5O6
• Molecular Weight: 815.15 g/mol
• Exact Mass: 813.19
• IUPAC Name: 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid
• SMILES: CC(C)(NCc1cc(Cl)c(OCc2cccc(-c3cccc(-c4ccc(OCCNCCO)cc4)c3Cl)c2Cl)nc1OCc1cc(C#N)cc(C#N)c1)C(=O)O
• InChI: InChI=1S/C42H38Cl3N5O6/c1-42(2,41(52)53)49-23-31-20-36(43)40(50-39(31)55-24-28-18-26(21-46)17-27(19-28)22-47)56-25-30-5-3-7-34(37(30)44)35-8-4-6-33(38(35)45)29-9-11-32(12-10-29)54-16-14-48-13-15-51/h3-12,17-20,48-49,51H,13-16,23-25H2,1-2H3,(H,52,53)
• InChIKey: GIHBZDOIQDILHA-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 169.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.15
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid (CID 166802946) is 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid is CC(C)(NCc1cc(Cl)c(OCc2cccc(-c3cccc(-c4ccc(OCCNCCO)cc4)c3Cl)c2Cl)nc1OCc1cc(C#N)cc(C#N)c1)C(=O)O.

What is the InChIKey of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid?

The InChIKey is GIHBZDOIQDILHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Cl3N5O6/c1-42(2,41(52)53)49-23-31-20-36(43)40(50-39(31)55-24-28-18-26(21-46)17-27(19-28)22-47)56-25-30-5-3-7-34(37(30)44)35-8-4-6-33(38(35)45)29-9-11-32(12-10-29)54-16-14-48-13-15-51/h3-12,17-20,48-49,51H,13-16,23-25H2,1-2H3,(H,52,53).

What are the key properties of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid?

2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid has a molecular weight of 815.15 g/mol, XLogP of 8.19, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 166802946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).