7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

C34H42N2O6 — CID 3930099

About 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 3930099) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• PubChem CID: 3930099
• Molecular Formula: C34H42N2O6
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.30
• IUPAC Name: 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• SMILES: CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C34H42N2O6/c1-24(26-9-5-3-6-10-26)36(2)22-30-21-31(27-15-13-25(23-37)14-16-27)42-34(41-30)28-17-19-29(20-18-28)35-32(38)11-7-4-8-12-33(39)40/h3,5-6,9-10,13-20,24,30-31,34,37H,4,7-8,11-12,21-23H2,1-2H3,(H,35,38)(H,39,40)
• InChIKey: YHGBAMSVZIYJDT-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	6.39
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 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The IUPAC name of 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 3930099) is 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCCC(=O)O)cc2)O1.

What is the InChIKey of 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The InChIKey is YHGBAMSVZIYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-24(26-9-5-3-6-10-26)36(2)22-30-21-31(27-15-13-25(23-37)14-16-27)42-34(41-30)28-17-19-29(20-18-28)35-32(38)11-7-4-8-12-33(39)40/h3,5-6,9-10,13-20,24,30-31,34,37H,4,7-8,11-12,21-23H2,1-2H3,(H,35,38)(H,39,40).

What are the key properties of 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 574.72 g/mol, XLogP of 6.39, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 3930099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).