acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea

C29H45N3O7 — CID 54754163

About acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea

acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea (PubChem CID 54754163) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea.

Molecular Properties

• Compound Name: acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea
• PubChem CID: 54754163
• Molecular Formula: C29H45N3O7
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.33
• IUPAC Name: acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea
• SMILES: CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1
• InChI: InChI=1S/C27H41N3O5.C2H4O2/c1-20-14-21(16-24(15-20)30-27(28)34)8-4-7-13-35-12-6-3-2-5-11-29-18-26(33)22-9-10-25(32)23(17-22)19-31;1-2(3)4/h9-10,14-17,26,29,31-33H,2-8,11-13,18-19H2,1H3,(H3,28,30,34);1H3,(H,3,4)/t26-;/m0./s1
• InChIKey: RPQAXQLHOQFGDI-SNYZSRNZSA-N
• XLogP: 4.00
• TPSA: 174.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.00
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-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea?

The IUPAC name of acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea (CID 54754163) is acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea.

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

The canonical SMILES for acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea is CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1.

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

The InChIKey is RPQAXQLHOQFGDI-SNYZSRNZSA-N. The full InChI is InChI=1S/C27H41N3O5.C2H4O2/c1-20-14-21(16-24(15-20)30-27(28)34)8-4-7-13-35-12-6-3-2-5-11-29-18-26(33)22-9-10-25(32)23(17-22)19-31;1-2(3)4/h9-10,14-17,26,29,31-33H,2-8,11-13,18-19H2,1H3,(H3,28,30,34);1H3,(H,3,4)/t26-;/m0./s1.

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

acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea has a molecular weight of 547.69 g/mol, XLogP of 4.00, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-5-methylphenyl]urea is sourced from PubChem (CID 54754163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).