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

C43H44N2O6 — CID 6697358

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

4-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 6697358) has the molecular formula C43H44N2O6 and a molecular weight of 684.83 g/mol. Its IUPAC name is 4-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 6697358
• Molecular Formula: C43H44N2O6
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.32
• IUPAC Name: 4-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN(Cc4ccccc4)Cc4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C43H44N2O6/c46-30-33-14-16-36(17-15-33)40-25-39(29-45(27-31-8-3-1-4-9-31)28-32-10-5-2-6-11-32)50-43(51-40)37-20-18-35(19-21-37)38-13-7-12-34(24-38)26-44-41(47)22-23-42(48)49/h1-21,24,39-40,43,46H,22-23,25-30H2,(H,44,47)(H,48,49)/t39-,40+,43+/m0/s1
• InChIKey: CMQBABFFOGHOMJ-ZBQYUAFOSA-N
• XLogP: 7.57
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (CID 6697358) is 4-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN(Cc4ccccc4)Cc4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is CMQBABFFOGHOMJ-ZBQYUAFOSA-N. The full InChI is InChI=1S/C43H44N2O6/c46-30-33-14-16-36(17-15-33)40-25-39(29-45(27-31-8-3-1-4-9-31)28-32-10-5-2-6-11-32)50-43(51-40)37-20-18-35(19-21-37)38-13-7-12-34(24-38)26-44-41(47)22-23-42(48)49/h1-21,24,39-40,43,46H,22-23,25-30H2,(H,44,47)(H,48,49)/t39-,40+,43+/m0/s1.

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

4-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 684.83 g/mol, XLogP of 7.57, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 6697358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).