N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide

C47H52N4O6S — CID 3536424

About N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide

N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide (PubChem CID 3536424) has the molecular formula C47H52N4O6S and a molecular weight of 801.02 g/mol. Its IUPAC name is N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide
• PubChem CID: 3536424
• Molecular Formula: C47H52N4O6S
• Molecular Weight: 801.02 g/mol
• Exact Mass: 800.36
• IUPAC Name: N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide
• SMILES: CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(-c4cccc(CNC(=O)CCCCCCC(=O)Nc5ccccc5N)c4)cc3)O2)cc1
• InChI: InChI=1S/C47H52N4O6S/c1-32(53)50-39-23-25-41(26-24-39)58-31-40-28-44(36-17-15-33(30-52)16-18-36)57-47(56-40)37-21-19-35(20-22-37)38-10-8-9-34(27-38)29-49-45(54)13-4-2-3-5-14-46(55)51-43-12-7-6-11-42(43)48/h6-12,15-27,40,44,47,52H,2-5,13-14,28-31,48H2,1H3,(H,49,54)(H,50,53)(H,51,55)
• InChIKey: BERHDKAHLLBAJD-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.02
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide?

The IUPAC name of N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide (CID 3536424) is N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide.

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

The canonical SMILES for N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide is CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(-c4cccc(CNC(=O)CCCCCCC(=O)Nc5ccccc5N)c4)cc3)O2)cc1.

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

The InChIKey is BERHDKAHLLBAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O6S/c1-32(53)50-39-23-25-41(26-24-39)58-31-40-28-44(36-17-15-33(30-52)16-18-36)57-47(56-40)37-21-19-35(20-22-37)38-10-8-9-34(27-38)29-49-45(54)13-4-2-3-5-14-46(55)51-43-12-7-6-11-42(43)48/h6-12,15-27,40,44,47,52H,2-5,13-14,28-31,48H2,1H3,(H,49,54)(H,50,53)(H,51,55).

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

N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide has a molecular weight of 801.02 g/mol, XLogP of 9.32, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide is sourced from PubChem (CID 3536424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).