8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

C40H48N2O6 — CID 3333068

About 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 3333068) has the molecular formula C40H48N2O6 and a molecular weight of 652.83 g/mol. Its IUPAC name is 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 3333068
• Molecular Formula: C40H48N2O6
• Molecular Weight: 652.83 g/mol
• Exact Mass: 652.35
• IUPAC Name: 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C40H48N2O6/c1-28(34-22-21-31-9-7-8-10-35(31)23-34)42(2)26-36-24-37(32-17-15-30(27-43)16-18-32)48-40(47-36)33-19-13-29(14-20-33)25-41-38(44)11-5-3-4-6-12-39(45)46/h7-10,13-23,28,36-37,40,43H,3-6,11-12,24-27H2,1-2H3,(H,41,44)(H,45,46)
• InChIKey: AHVLINLUJHQVLK-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.83
LogP ≤ 5	7.61
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 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (CID 3333068) is 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCCC(=O)O)cc2)O1.

What is the InChIKey of 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The InChIKey is AHVLINLUJHQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O6/c1-28(34-22-21-31-9-7-8-10-35(31)23-34)42(2)26-36-24-37(32-17-15-30(27-43)16-18-32)48-40(47-36)33-19-13-29(14-20-33)25-41-38(44)11-5-3-4-6-12-39(45)46/h7-10,13-23,28,36-37,40,43H,3-6,11-12,24-27H2,1-2H3,(H,41,44)(H,45,46).

What are the key properties of 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 652.83 g/mol, XLogP of 7.61, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 3333068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).