(2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid

C40H44N4O8 — CID 164619076

About (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid

(2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 164619076) has the molecular formula C40H44N4O8 and a molecular weight of 708.81 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid
• PubChem CID: 164619076
• Molecular Formula: C40H44N4O8
• Molecular Weight: 708.81 g/mol
• Exact Mass: 708.32
• IUPAC Name: (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid
• SMILES: Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3nnc(-c4ccccc4)o3)c2)cccc1-c1cccc(OCCCN2CCOCC2)c1
• InChI: InChI=1S/C40H44N4O8/c1-28-32(11-6-13-35(28)30-10-5-12-33(22-30)49-19-7-16-44-17-20-48-21-18-44)26-50-34-15-14-31(24-41-36(25-45)40(46)47)37(23-34)51-27-38-42-43-39(52-38)29-8-3-2-4-9-29/h2-6,8-15,22-23,36,41,45H,7,16-21,24-27H2,1H3,(H,46,47)/t36-/m1/s1
• InChIKey: FHEHAGNHWDQLSO-PSXMRANNSA-N
• XLogP: 5.51
• TPSA: 148.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.81
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
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 (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid?

The IUPAC name of (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid (CID 164619076) is (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid.

What is the SMILES notation for (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid?

The canonical SMILES for (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid is Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3nnc(-c4ccccc4)o3)c2)cccc1-c1cccc(OCCCN2CCOCC2)c1.

What is the InChIKey of (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid?

The InChIKey is FHEHAGNHWDQLSO-PSXMRANNSA-N. The full InChI is InChI=1S/C40H44N4O8/c1-28-32(11-6-13-35(28)30-10-5-12-33(22-30)49-19-7-16-44-17-20-48-21-18-44)26-50-34-15-14-31(24-41-36(25-45)40(46)47)37(23-34)51-27-38-42-43-39(52-38)29-8-3-2-4-9-29/h2-6,8-15,22-23,36,41,45H,7,16-21,24-27H2,1H3,(H,46,47)/t36-/m1/s1.

What are the key properties of (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid?

(2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 708.81 g/mol, XLogP of 5.51, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-hydroxy-2-[[4-[[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 164619076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).