(2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C39H41Cl3N4O6 — CID 129020349

About (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129020349) has the molecular formula C39H41Cl3N4O6 and a molecular weight of 768.14 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129020349
• Molecular Formula: C39H41Cl3N4O6
• Molecular Weight: 768.14 g/mol
• Exact Mass: 766.21
• IUPAC Name: (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: C[C@](CO)(NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCCCC4)c3Cl)c2Cl)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C39H41Cl3N4O6/c1-39(25-47,38(48)49)45-22-29-17-32(40)35(18-34(29)51-23-27-16-26(19-43)20-44-21-27)52-24-28-8-5-9-30(36(28)41)31-10-6-11-33(37(31)42)50-15-7-14-46-12-3-2-4-13-46/h5-6,8-11,16-18,20-21,45,47H,2-4,7,12-15,22-25H2,1H3,(H,48,49)/t39-/m1/s1
• InChIKey: MSCXFQOWKRIDQN-LDLOPFEMSA-N
• XLogP: 7.92
• TPSA: 137.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.14
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
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 (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129020349) is (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is C[C@](CO)(NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCCCC4)c3Cl)c2Cl)cc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is MSCXFQOWKRIDQN-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H41Cl3N4O6/c1-39(25-47,38(48)49)45-22-29-17-32(40)35(18-34(29)51-23-27-16-26(19-43)20-44-21-27)52-24-28-8-5-9-30(36(28)41)31-10-6-11-33(37(31)42)50-15-7-14-46-12-3-2-4-13-46/h5-6,8-11,16-18,20-21,45,47H,2-4,7,12-15,22-25H2,1H3,(H,48,49)/t39-/m1/s1.

What are the key properties of (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 768.14 g/mol, XLogP of 7.92, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129020349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).