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

C39H43N3O7S — CID 4082722

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

2-[[2-[3-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 4082722) has the molecular formula C39H43N3O7S and a molecular weight of 697.85 g/mol. Its IUPAC name is 2-[[2-[3-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 4082722
• Molecular Formula: C39H43N3O7S
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.28
• IUPAC Name: 2-[[2-[3-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: CC(=O)NCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ncccc4C(=O)O)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C39H43N3O7S/c1-26(44)40-18-4-2-3-13-36(45)42-23-28-8-5-9-30(20-28)31-10-6-11-32(21-31)39-48-33(25-50-37-34(38(46)47)12-7-19-41-37)22-35(49-39)29-16-14-27(24-43)15-17-29/h5-12,14-17,19-21,33,35,39,43H,2-4,13,18,22-25H2,1H3,(H,40,44)(H,42,45)(H,46,47)
• InChIKey: SXSOJCMMNHUMAD-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 147.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[3-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 4082722) is 2-[[2-[3-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[2-[3-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CC(=O)NCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ncccc4C(=O)O)CC(c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is SXSOJCMMNHUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O7S/c1-26(44)40-18-4-2-3-13-36(45)42-23-28-8-5-9-30(20-28)31-10-6-11-32(21-31)39-48-33(25-50-37-34(38(46)47)12-7-19-41-37)22-35(49-39)29-16-14-27(24-43)15-17-29/h5-12,14-17,19-21,33,35,39,43H,2-4,13,18,22-25H2,1H3,(H,40,44)(H,42,45)(H,46,47).

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

2-[[2-[3-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 697.85 g/mol, XLogP of 6.59, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 4082722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).