[1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C36H38N2O6S — CID 4205332

About [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 4205332) has the molecular formula C36H38N2O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 4205332
• Molecular Formula: C36H38N2O6S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.25
• IUPAC Name: [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(=O)NCc1ccc(C2OC(CSc3ccccc3N)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H38N2O6S/c1-23(42-24(2)40)35(41)38-20-25-12-18-29(19-13-25)36-43-31(22-45-32-11-7-6-10-30(32)37)33(27-8-4-3-5-9-27)34(44-36)28-16-14-26(21-39)15-17-28/h3-19,23,31,33-34,36,39H,20-22,37H2,1-2H3,(H,38,41)
• InChIKey: SCFGLJGXIZRPNL-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 120.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 4205332) is [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)NCc1ccc(C2OC(CSc3ccccc3N)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is SCFGLJGXIZRPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6S/c1-23(42-24(2)40)35(41)38-20-25-12-18-29(19-13-25)36-43-31(22-45-32-11-7-6-10-30(32)37)33(27-8-4-3-5-9-27)34(44-36)28-16-14-26(21-39)15-17-28/h3-19,23,31,33-34,36,39H,20-22,37H2,1-2H3,(H,38,41).

What are the key properties of [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 626.78 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 4205332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).