2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C40H46Cl2N4O6 — CID 175340918

About 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175340918) has the molecular formula C40H46Cl2N4O6 and a molecular weight of 749.74 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 175340918
• Molecular Formula: C40H46Cl2N4O6
• Molecular Weight: 749.74 g/mol
• Exact Mass: 748.28
• IUPAC Name: 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(NCc1cc(Cl)c(OCC2(OCCCN3CCCCC3)C=CC=C(c3ccccc3)C2(C)Cl)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C40H46Cl2N4O6/c1-38(27-47,37(48)49)45-25-32-20-34(41)36(21-35(32)50-26-30-19-29(22-43)23-44-24-30)51-28-40(52-18-10-17-46-15-7-4-8-16-46)14-9-13-33(39(40,2)42)31-11-5-3-6-12-31/h3,5-6,9,11-14,19-21,23-24,45,47H,4,7-8,10,15-18,25-28H2,1-2H3,(H,48,49)
• InChIKey: LFENZUYRJISYDV-UHFFFAOYSA-N
• XLogP: 6.77
• 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	749.74
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 175340918) is 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1cc(Cl)c(OCC2(OCCCN3CCCCC3)C=CC=C(c3ccccc3)C2(C)Cl)cc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is LFENZUYRJISYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Cl2N4O6/c1-38(27-47,37(48)49)45-25-32-20-34(41)36(21-35(32)50-26-30-19-29(22-43)23-44-24-30)51-28-40(52-18-10-17-46-15-7-4-8-16-46)14-9-13-33(39(40,2)42)31-11-5-3-6-12-31/h3,5-6,9,11-14,19-21,23-24,45,47H,4,7-8,10,15-18,25-28H2,1-2H3,(H,48,49).

What are the key properties of 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 749.74 g/mol, XLogP of 6.77, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175340918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).