4-[[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]-3-hydroxy-3-methylbutanoic acid

C43H40Cl3N5O7 — CID 166802932

About 4-[[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]-3-hydroxy-3-methylbutanoic acid

4-[[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]-3-hydroxy-3-methylbutanoic acid (PubChem CID 166802932) has the molecular formula C43H40Cl3N5O7 and a molecular weight of 845.18 g/mol. Its IUPAC name is 4-[[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]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[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]-3-hydroxy-3-methylbutanoic acid
• PubChem CID: 166802932
• Molecular Formula: C43H40Cl3N5O7
• Molecular Weight: 845.18 g/mol
• Exact Mass: 843.20
• IUPAC Name: 4-[[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]-3-hydroxy-3-methylbutanoic acid
• SMILES: CC(O)(CNCc1cc(Cl)c(OCc2cccc(-c3cccc(-c4ccc(OCCNCCO)cc4)c3Cl)c2Cl)nc1OCc1cc(C#N)cc(C#N)c1)CC(=O)O
• InChI: InChI=1S/C43H40Cl3N5O7/c1-43(55,20-38(53)54)26-50-23-32-19-37(44)42(51-41(32)57-24-29-17-27(21-47)16-28(18-29)22-48)58-25-31-4-2-6-35(39(31)45)36-7-3-5-34(40(36)46)30-8-10-33(11-9-30)56-15-13-49-12-14-52/h2-11,16-19,49-50,52,55H,12-15,20,23-26H2,1H3,(H,53,54)
• InChIKey: NELFZSPTRYVMQZ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 189.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.18
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[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]-3-hydroxy-3-methylbutanoic acid?

The IUPAC name of 4-[[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]-3-hydroxy-3-methylbutanoic acid (CID 166802932) is 4-[[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]-3-hydroxy-3-methylbutanoic acid.

What is the SMILES notation for 4-[[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]-3-hydroxy-3-methylbutanoic acid?

The canonical SMILES for 4-[[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]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNCc1cc(Cl)c(OCc2cccc(-c3cccc(-c4ccc(OCCNCCO)cc4)c3Cl)c2Cl)nc1OCc1cc(C#N)cc(C#N)c1)CC(=O)O.

What is the InChIKey of 4-[[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]-3-hydroxy-3-methylbutanoic acid?

The InChIKey is NELFZSPTRYVMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40Cl3N5O7/c1-43(55,20-38(53)54)26-50-23-32-19-37(44)42(51-41(32)57-24-29-17-27(21-47)16-28(18-29)22-48)58-25-31-4-2-6-35(39(31)45)36-7-3-5-34(40(36)46)30-8-10-33(11-9-30)56-15-13-49-12-14-52/h2-11,16-19,49-50,52,55H,12-15,20,23-26H2,1H3,(H,53,54).

What are the key properties of 4-[[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]-3-hydroxy-3-methylbutanoic acid?

4-[[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]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 845.18 g/mol, XLogP of 7.55, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[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]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 166802932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).