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

C26H39N3O5 — CID 69446586

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

[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea (PubChem CID 69446586) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is [3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea.

Molecular Properties

• Compound Name: [3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
• PubChem CID: 69446586
• Molecular Formula: C26H39N3O5
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.29
• IUPAC Name: [3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
• SMILES: NC(=O)Nc1cccc(CCCCCOCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C26H39N3O5/c27-26(33)29-23-10-7-9-20(16-23)8-3-1-5-14-34-15-6-2-4-13-28-18-25(32)21-11-12-24(31)22(17-21)19-30/h7,9-12,16-17,25,28,30-32H,1-6,8,13-15,18-19H2,(H3,27,29,33)/t25-/m0/s1
• InChIKey: UBNPTMSQHMGPPF-VWLOTQADSA-N
• XLogP: 3.60
• TPSA: 137.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	3.60
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-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea?

The IUPAC name of [3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea (CID 69446586) is [3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea.

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

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

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

The InChIKey is UBNPTMSQHMGPPF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H39N3O5/c27-26(33)29-23-10-7-9-20(16-23)8-3-1-5-14-34-15-6-2-4-13-28-18-25(32)21-11-12-24(31)22(17-21)19-30/h7,9-12,16-17,25,28,30-32H,1-6,8,13-15,18-19H2,(H3,27,29,33)/t25-/m0/s1.

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

[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea has a molecular weight of 473.61 g/mol, XLogP of 3.60, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea is sourced from PubChem (CID 69446586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).