5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C36H40N2O6 — CID 4092230

About 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 4092230) has the molecular formula C36H40N2O6 and a molecular weight of 596.72 g/mol. Its IUPAC name is 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 4092230
• Molecular Formula: C36H40N2O6
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.29
• IUPAC Name: 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCC(=O)O)cc2)O1
• InChI: InChI=1S/C36H40N2O6/c1-24(29-15-14-26-6-3-4-7-30(26)20-29)38(2)22-32-21-33(27-12-10-25(23-39)11-13-27)44-36(43-32)28-16-18-31(19-17-28)37-34(40)8-5-9-35(41)42/h3-4,6-7,10-20,24,32-33,36,39H,5,8-9,21-23H2,1-2H3,(H,37,40)(H,41,42)
• InChIKey: SZUAONHFFRIUGD-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 4092230) is 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCC(=O)O)cc2)O1.

What is the InChIKey of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is SZUAONHFFRIUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O6/c1-24(29-15-14-26-6-3-4-7-30(26)20-29)38(2)22-32-21-33(27-12-10-25(23-39)11-13-27)44-36(43-32)28-16-18-31(19-17-28)37-34(40)8-5-9-35(41)42/h3-4,6-7,10-20,24,32-33,36,39H,5,8-9,21-23H2,1-2H3,(H,37,40)(H,41,42).

What are the key properties of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 596.72 g/mol, XLogP of 6.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 4092230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).