4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid

C50H48N6O8 — CID 135361884

About 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid

4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361884) has the molecular formula C50H48N6O8 and a molecular weight of 860.97 g/mol. Its IUPAC name is 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361884
• Molecular Formula: C50H48N6O8
• Molecular Weight: 860.97 g/mol
• Exact Mass: 860.35
• IUPAC Name: 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2ccc(CNCC(O)CC(=O)O)c(-c3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CNCC(O)CC(=O)O)c(-c3cncc(C#N)c3)c2)c1C
• InChI: InChI=1S/C50H48N6O8/c1-31-37(29-63-43-11-9-35(23-55-27-41(57)15-49(59)60)47(17-43)39-13-33(19-51)21-53-25-39)5-3-7-45(31)46-8-4-6-38(32(46)2)30-64-44-12-10-36(24-56-28-42(58)16-50(61)62)48(18-44)40-14-34(20-52)22-54-26-40/h3-14,17-18,21-22,25-26,41-42,55-58H,15-16,23-24,27-30H2,1-2H3,(H,59,60)(H,61,62)
• InChIKey: OEGIZWFRANHYMO-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 230.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	860.97
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid (CID 135361884) is 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2ccc(CNCC(O)CC(=O)O)c(-c3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CNCC(O)CC(=O)O)c(-c3cncc(C#N)c3)c2)c1C.

What is the InChIKey of 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is OEGIZWFRANHYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N6O8/c1-31-37(29-63-43-11-9-35(23-55-27-41(57)15-49(59)60)47(17-43)39-13-33(19-51)21-53-25-39)5-3-7-45(31)46-8-4-6-38(32(46)2)30-64-44-12-10-36(24-56-28-42(58)16-50(61)62)48(18-44)40-14-34(20-52)22-54-26-40/h3-14,17-18,21-22,25-26,41-42,55-58H,15-16,23-24,27-30H2,1-2H3,(H,59,60)(H,61,62).

What are the key properties of 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid?

4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 860.97 g/mol, XLogP of 6.85, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-(5-cyano-3-pyridinyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(5-cyano-3-pyridinyl)phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).