(5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione

C30H43N3O6 — CID 69344241

About (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione

(5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 69344241) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 69344241
• Molecular Formula: C30H43N3O6
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione
• SMILES: C[C@]1(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)NC(=O)NC1=O
• InChI: InChI=1S/C30H43N3O6/c1-30(28(37)32-29(38)33-30)19-23-11-8-10-22(17-23)9-4-7-16-39-15-6-3-2-5-14-31-20-27(36)24-12-13-26(35)25(18-24)21-34/h8,10-13,17-18,27,31,34-36H,2-7,9,14-16,19-21H2,1H3,(H2,32,33,37,38)/t27-,30+/m0/s1
• InChIKey: REDLKDPTKBYUNS-BHBYDHKZSA-N
• XLogP: 3.25
• TPSA: 140.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	6
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 (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione (CID 69344241) is (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione is C[C@]1(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)NC(=O)NC1=O.

What is the InChIKey of (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is REDLKDPTKBYUNS-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-30(28(37)32-29(38)33-30)19-23-11-8-10-22(17-23)9-4-7-16-39-15-6-3-2-5-14-31-20-27(36)24-12-13-26(35)25(18-24)21-34/h8,10-13,17-18,27,31,34-36H,2-7,9,14-16,19-21H2,1H3,(H2,32,33,37,38)/t27-,30+/m0/s1.

What are the key properties of (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?

(5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 541.69 g/mol, XLogP of 3.25, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 69344241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).