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

C45H48N2O6 — CID 3973113

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

6-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 3973113) has the molecular formula C45H48N2O6 and a molecular weight of 712.89 g/mol. Its IUPAC name is 6-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• PubChem CID: 3973113
• Molecular Formula: C45H48N2O6
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.35
• IUPAC Name: 6-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C45H48N2O6/c48-32-35-21-23-37(24-22-35)42-27-41(31-47(29-33-11-3-1-4-12-33)30-34-13-5-2-6-14-34)52-45(53-42)40-18-10-17-39(26-40)38-16-9-15-36(25-38)28-46-43(49)19-7-8-20-44(50)51/h1-6,9-18,21-26,41-42,45,48H,7-8,19-20,27-32H2,(H,46,49)(H,50,51)
• InChIKey: AKRYPLYXGQJRFJ-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 3973113) is 6-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is AKRYPLYXGQJRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2O6/c48-32-35-21-23-37(24-22-35)42-27-41(31-47(29-33-11-3-1-4-12-33)30-34-13-5-2-6-14-34)52-45(53-42)40-18-10-17-39(26-40)38-16-9-15-36(25-38)28-46-43(49)19-7-8-20-44(50)51/h1-6,9-18,21-26,41-42,45,48H,7-8,19-20,27-32H2,(H,46,49)(H,50,51).

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

6-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 712.89 g/mol, XLogP of 8.35, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 3973113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).