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

C29H45N3O7 — CID 56658406

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

acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylurea (PubChem CID 56658406) 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]phenyl]methylurea.

Molecular Properties

• Compound Name: acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylurea
• PubChem CID: 56658406
• 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]phenyl]methylurea
• SMILES: CC(=O)O.NC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C27H41N3O5.C2H4O2/c28-27(34)30-18-22-10-7-9-21(16-22)8-3-6-15-35-14-5-2-1-4-13-29-19-26(33)23-11-12-25(32)24(17-23)20-31;1-2(3)4/h7,9-12,16-17,26,29,31-33H,1-6,8,13-15,18-20H2,(H3,28,30,34);1H3,(H,3,4)/t26-;/m0./s1
• InChIKey: CDLQLFAZAKCSJI-SNYZSRNZSA-N
• XLogP: 3.37
• TPSA: 174.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.37
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]phenyl]methylurea?

The IUPAC name of acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylurea (CID 56658406) is acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylurea.

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

The canonical SMILES for acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylurea is CC(=O)O.NC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

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

The InChIKey is CDLQLFAZAKCSJI-SNYZSRNZSA-N. The full InChI is InChI=1S/C27H41N3O5.C2H4O2/c28-27(34)30-18-22-10-7-9-21(16-22)8-3-6-15-35-14-5-2-1-4-13-29-19-26(33)23-11-12-25(32)24(17-23)20-31;1-2(3)4/h7,9-12,16-17,26,29,31-33H,1-6,8,13-15,18-20H2,(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]phenyl]methylurea?

acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylurea has a molecular weight of 547.69 g/mol, XLogP of 3.37, 18 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]phenyl]methylurea is sourced from PubChem (CID 56658406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).