N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

C41H58N2O4S — CID 6679560

About N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (PubChem CID 6679560) has the molecular formula C41H58N2O4S and a molecular weight of 674.99 g/mol. Its IUPAC name is N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• PubChem CID: 6679560
• Molecular Formula: C41H58N2O4S
• Molecular Weight: 674.99 g/mol
• Exact Mass: 674.41
• IUPAC Name: N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2O[C@H](CSc3ccccc3N)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C41H58N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-40(45)43-29-32-20-26-35(27-21-32)41-46-36(31-48-39-18-16-15-17-37(39)42)28-38(47-41)34-24-22-33(30-44)23-25-34/h15-18,20-27,36,38,41,44H,2-14,19,28-31,42H2,1H3,(H,43,45)/t36-,38+,41?/m0/s1
• InChIKey: FENODJPDOTYPBU-FHMXFWJYSA-N
• XLogP: 10.20
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.99
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The IUPAC name of N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (CID 6679560) is N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

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

The canonical SMILES for N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2O[C@H](CSc3ccccc3N)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is FENODJPDOTYPBU-FHMXFWJYSA-N. The full InChI is InChI=1S/C41H58N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-40(45)43-29-32-20-26-35(27-21-32)41-46-36(31-48-39-18-16-15-17-37(39)42)28-38(47-41)34-24-22-33(30-44)23-25-34/h15-18,20-27,36,38,41,44H,2-14,19,28-31,42H2,1H3,(H,43,45)/t36-,38+,41?/m0/s1.

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

N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide has a molecular weight of 674.99 g/mol, XLogP of 10.20, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is sourced from PubChem (CID 6679560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).