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

C40H46N2O5S — CID 3609068

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

6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 3609068) has the molecular formula C40H46N2O5S and a molecular weight of 666.88 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• PubChem CID: 3609068
• Molecular Formula: C40H46N2O5S
• Molecular Weight: 666.88 g/mol
• Exact Mass: 666.31
• IUPAC Name: 6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C40H46N2O5S/c1-28-37(27-48-36-12-5-3-6-13-36)46-40(47-39(28)33-17-15-30(26-43)16-18-33)34-21-19-32(20-22-34)35-11-9-10-31(24-35)25-42-38(45)14-7-4-8-23-41-29(2)44/h3,5-6,9-13,15-22,24,28,37,39-40,43H,4,7-8,14,23,25-27H2,1-2H3,(H,41,44)(H,42,45)
• InChIKey: MPPNKMHHDYHDOZ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	7.74
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 6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 3609068) is 6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is MPPNKMHHDYHDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O5S/c1-28-37(27-48-36-12-5-3-6-13-36)46-40(47-39(28)33-17-15-30(26-43)16-18-33)34-21-19-32(20-22-34)35-11-9-10-31(24-35)25-42-38(45)14-7-4-8-23-41-29(2)44/h3,5-6,9-13,15-22,24,28,37,39-40,43H,4,7-8,14,23,25-27H2,1-2H3,(H,41,44)(H,42,45).

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

6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide has a molecular weight of 666.88 g/mol, XLogP of 7.74, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 3609068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).