1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione

C28H39N3O6 — CID 56658244

About 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione

1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione (PubChem CID 56658244) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione
• PubChem CID: 56658244
• Molecular Formula: C28H39N3O6
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione
• SMILES: O=C1CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1
• InChI: InChI=1S/C28H39N3O6/c32-20-23-17-22(11-12-25(23)33)26(34)18-29-13-4-1-2-5-14-37-15-6-3-8-21-9-7-10-24(16-21)31-19-27(35)30-28(31)36/h7,9-12,16-17,26,29,32-34H,1-6,8,13-15,18-20H2,(H,30,35,36)/t26-/m0/s1
• InChIKey: PQRKOYDRQCGDTO-SANMLTNESA-N
• XLogP: 3.16
• TPSA: 131.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione (CID 56658244) is 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione is O=C1CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1.

What is the InChIKey of 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione?

The InChIKey is PQRKOYDRQCGDTO-SANMLTNESA-N. The full InChI is InChI=1S/C28H39N3O6/c32-20-23-17-22(11-12-25(23)33)26(34)18-29-13-4-1-2-5-14-37-15-6-3-8-21-9-7-10-24(16-21)31-19-27(35)30-28(31)36/h7,9-12,16-17,26,29,32-34H,1-6,8,13-15,18-20H2,(H,30,35,36)/t26-/m0/s1.

What are the key properties of 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione?

1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione has a molecular weight of 513.64 g/mol, XLogP of 3.16, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 56658244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).