acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea

C30H47N3O7 — CID 56665367

About acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea

acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea (PubChem CID 56665367) has the molecular formula C30H47N3O7 and a molecular weight of 561.72 g/mol. Its IUPAC name is acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea.

Molecular Properties

• Compound Name: acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea
• PubChem CID: 56665367
• Molecular Formula: C30H47N3O7
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.34
• IUPAC Name: acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea
• SMILES: CC(=O)O.CCNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C28H43N3O5.C2H4O2/c1-2-30-28(35)31-25-12-9-11-22(18-25)10-5-8-17-36-16-7-4-3-6-15-29-20-27(34)23-13-14-26(33)24(19-23)21-32;1-2(3)4/h9,11-14,18-19,27,29,32-34H,2-8,10,15-17,20-21H2,1H3,(H2,30,31,35);1H3,(H,3,4)/t27-;/m0./s1
• InChIKey: XFIQUQPVZISZJX-YCBFMBTMSA-N
• XLogP: 4.34
• TPSA: 160.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	4.34
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;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?

The IUPAC name of acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea (CID 56665367) is acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea.

What is the SMILES notation for acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?

The canonical SMILES for acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea is CC(=O)O.CCNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?

The InChIKey is XFIQUQPVZISZJX-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H43N3O5.C2H4O2/c1-2-30-28(35)31-25-12-9-11-22(18-25)10-5-8-17-36-16-7-4-3-6-15-29-20-27(34)23-13-14-26(33)24(19-23)21-32;1-2(3)4/h9,11-14,18-19,27,29,32-34H,2-8,10,15-17,20-21H2,1H3,(H2,30,31,35);1H3,(H,3,4)/t27-;/m0./s1.

What are the key properties of acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?

acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea has a molecular weight of 561.72 g/mol, XLogP of 4.34, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-ethyl-3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea is sourced from PubChem (CID 56665367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).