[3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate

C31H43N3O8 — CID 69344864

About [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate

[3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate (PubChem CID 69344864) has the molecular formula C31H43N3O8 and a molecular weight of 585.70 g/mol. Its IUPAC name is [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate.

Molecular Properties

• Compound Name: [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate
• PubChem CID: 69344864
• Molecular Formula: C31H43N3O8
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.31
• IUPAC Name: [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate
• SMILES: CC(=O)ON1CC(=O)N(Cc2cccc(CCCCOCCCCCCNC[C@@H](O)c3ccc(O)c(CO)c3)c2)C1=O
• InChI: InChI=1S/C31H43N3O8/c1-23(36)42-34-21-30(39)33(31(34)40)20-25-11-8-10-24(17-25)9-4-7-16-41-15-6-3-2-5-14-32-19-29(38)26-12-13-28(37)27(18-26)22-35/h8,10-13,17-18,29,32,35,37-38H,2-7,9,14-16,19-22H2,1H3/t29-/m1/s1
• InChIKey: OZGFEOBVHYZACP-GDLZYMKVSA-N
• XLogP: 3.35
• TPSA: 148.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate?

The IUPAC name of [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate (CID 69344864) is [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate.

What is the SMILES notation for [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate?

The canonical SMILES for [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate is CC(=O)ON1CC(=O)N(Cc2cccc(CCCCOCCCCCCNC[C@@H](O)c3ccc(O)c(CO)c3)c2)C1=O.

What is the InChIKey of [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate?

The InChIKey is OZGFEOBVHYZACP-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H43N3O8/c1-23(36)42-34-21-30(39)33(31(34)40)20-25-11-8-10-24(17-25)9-4-7-16-41-15-6-3-2-5-14-32-19-29(38)26-12-13-28(37)27(18-26)22-35/h8,10-13,17-18,29,32,35,37-38H,2-7,9,14-16,19-22H2,1H3/t29-/m1/s1.

What are the key properties of [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate?

[3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate has a molecular weight of 585.70 g/mol, XLogP of 3.35, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate is sourced from PubChem (CID 69344864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).