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

C28H43N3O7 — CID 69446585

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

acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea (PubChem CID 69446585) has the molecular formula C28H43N3O7 and a molecular weight of 533.67 g/mol. Its IUPAC name is acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea.

Molecular Properties

• Compound Name: acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
• PubChem CID: 69446585
• Molecular Formula: C28H43N3O7
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.31
• IUPAC Name: acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
• SMILES: CC(=O)O.NC(=O)Nc1cccc(CCCCCOCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C26H39N3O5.C2H4O2/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;1-2(3)4/h7,9-12,16-17,25,28,30-32H,1-6,8,13-15,18-19H2,(H3,27,29,33);1H3,(H,3,4)/t25-;/m0./s1
• InChIKey: QJULPQZUGHAZGI-UQIIZPHYSA-N
• XLogP: 3.69
• TPSA: 174.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea (CID 69446585) is acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea.

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

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

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

The InChIKey is QJULPQZUGHAZGI-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H39N3O5.C2H4O2/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;1-2(3)4/h7,9-12,16-17,25,28,30-32H,1-6,8,13-15,18-19H2,(H3,27,29,33);1H3,(H,3,4)/t25-;/m0./s1.

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

acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea has a molecular weight of 533.67 g/mol, XLogP of 3.69, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea is sourced from PubChem (CID 69446585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).