[3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea

C27H41N3O5 — CID 69445182

About [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea

[3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea (PubChem CID 69445182) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea.

Molecular Properties

• Compound Name: [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea
• PubChem CID: 69445182
• Molecular Formula: C27H41N3O5
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.30
• IUPAC Name: [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea
• SMILES: NC(=O)Nc1cccc(CCCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C27H41N3O5/c28-27(34)30-24-11-8-10-21(17-24)9-4-3-7-16-35-15-6-2-1-5-14-29-19-26(33)22-12-13-25(32)23(18-22)20-31/h8,10-13,17-18,26,29,31-33H,1-7,9,14-16,19-20H2,(H3,28,30,34)/t26-/m0/s1
• InChIKey: XQUZIGJILZWESW-SANMLTNESA-N
• XLogP: 3.99
• TPSA: 137.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea?

The IUPAC name of [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea (CID 69445182) is [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea.

What is the SMILES notation for [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea?

The canonical SMILES for [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea is NC(=O)Nc1cccc(CCCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea?

The InChIKey is XQUZIGJILZWESW-SANMLTNESA-N. The full InChI is InChI=1S/C27H41N3O5/c28-27(34)30-24-11-8-10-21(17-24)9-4-3-7-16-35-15-6-2-1-5-14-29-19-26(33)22-12-13-25(32)23(18-22)20-31/h8,10-13,17-18,26,29,31-33H,1-7,9,14-16,19-20H2,(H3,28,30,34)/t26-/m0/s1.

What are the key properties of [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea?

[3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea has a molecular weight of 487.64 g/mol, XLogP of 3.99, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea is sourced from PubChem (CID 69445182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).