4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid

C44H46N2O6 — CID 4093765

About 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid

4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 4093765) has the molecular formula C44H46N2O6 and a molecular weight of 698.86 g/mol. Its IUPAC name is 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 4093765
• Molecular Formula: C44H46N2O6
• Molecular Weight: 698.86 g/mol
• Exact Mass: 698.34
• IUPAC Name: 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: CC1C(CN(Cc2ccccc2)Cc2ccccc2)OC(c2ccc(-c3ccccc3CNC(=O)CCC(=O)O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C44H46N2O6/c1-31-40(29-46(27-32-10-4-2-5-11-32)28-33-12-6-3-7-13-33)51-44(52-43(31)36-18-16-34(30-47)17-19-36)37-22-20-35(21-23-37)39-15-9-8-14-38(39)26-45-41(48)24-25-42(49)50/h2-23,31,40,43-44,47H,24-30H2,1H3,(H,45,48)(H,49,50)
• InChIKey: WBWJTVQXZQYFQB-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (CID 4093765) is 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is CC1C(CN(Cc2ccccc2)Cc2ccccc2)OC(c2ccc(-c3ccccc3CNC(=O)CCC(=O)O)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

The InChIKey is WBWJTVQXZQYFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2O6/c1-31-40(29-46(27-32-10-4-2-5-11-32)28-33-12-6-3-7-13-33)51-44(52-43(31)36-18-16-34(30-47)17-19-36)37-22-20-35(21-23-37)39-15-9-8-14-38(39)26-45-41(48)24-25-42(49)50/h2-23,31,40,43-44,47H,24-30H2,1H3,(H,45,48)(H,49,50).

What are the key properties of 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 698.86 g/mol, XLogP of 7.82, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 4093765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).