4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C34H40N2O7S — CID 5106076

About 4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 5106076) has the molecular formula C34H40N2O7S and a molecular weight of 620.77 g/mol. Its IUPAC name is 4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 5106076
• Molecular Formula: C34H40N2O7S
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.26
• IUPAC Name: 4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CSc3ccc(C(=O)O)cc3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H40N2O7S/c1-22-30(21-44-29-17-13-26(14-18-29)33(40)41)42-34(43-32(22)25-9-7-24(20-37)8-10-25)27-11-15-28(16-12-27)36-31(39)6-4-3-5-19-35-23(2)38/h7-18,22,30,32,34,37H,3-6,19-21H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)
• InChIKey: CGHBFWZVNWJBRJ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 5106076) is 4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CSc3ccc(C(=O)O)cc3)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is CGHBFWZVNWJBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O7S/c1-22-30(21-44-29-17-13-26(14-18-29)33(40)41)42-34(43-32(22)25-9-7-24(20-37)8-10-25)27-11-15-28(16-12-27)36-31(39)6-4-3-5-19-35-23(2)38/h7-18,22,30,32,34,37H,3-6,19-21H2,1-2H3,(H,35,38)(H,36,39)(H,40,41).

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

4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 620.77 g/mol, XLogP of 6.10, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 5106076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).