6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide

C35H43N3O6S — CID 4150194

About 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide

6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 4150194) has the molecular formula C35H43N3O6S and a molecular weight of 633.81 g/mol. Its IUPAC name is 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 4150194
• Molecular Formula: C35H43N3O6S
• Molecular Weight: 633.81 g/mol
• Exact Mass: 633.29
• IUPAC Name: 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CSc3ccc(NC(C)=O)cc3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C35H43N3O6S/c1-23-32(22-45-31-18-16-29(17-19-31)37-25(3)41)43-35(44-34(23)27-10-8-26(21-39)9-11-27)28-12-14-30(15-13-28)38-33(42)7-5-4-6-20-36-24(2)40/h8-19,23,32,34-35,39H,4-7,20-22H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)
• InChIKey: ITWWNNWHQRAATG-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.81
LogP ≤ 5	6.36
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 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide (CID 4150194) is 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CSc3ccc(NC(C)=O)cc3)C(C)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide?

The InChIKey is ITWWNNWHQRAATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O6S/c1-23-32(22-45-31-18-16-29(17-19-31)37-25(3)41)43-35(44-34(23)27-10-8-26(21-39)9-11-27)28-12-14-30(15-13-28)38-33(42)7-5-4-6-20-36-24(2)40/h8-19,23,32,34-35,39H,4-7,20-22H2,1-3H3,(H,36,40)(H,37,41)(H,38,42).

What are the key properties of 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide?

6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 633.81 g/mol, XLogP of 6.36, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 4150194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).