About acetic acid;1-ethyl-3-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea
acetic acid;1-ethyl-3-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea (PubChem CID 56658404) has the molecular formula C30H47N3O7
and a molecular weight of 561.72 g/mol. Its IUPAC name is acetic acid;1-ethyl-3-[4-[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-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea |
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| PubChem CID | 56658404 |
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| Molecular Formula | C30H47N3O7 |
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| Molecular Weight | 561.72 g/mol |
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| Exact Mass | 561.34 |
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| IUPAC Name | acetic acid;1-ethyl-3-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea |
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| SMILES | CC(=O)O.CCNC(=O)Nc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1 |
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| InChI | InChI=1S/C28H43N3O5.C2H4O2/c1-2-30-28(35)31-25-13-10-22(11-14-25)9-5-8-18-36-17-7-4-3-6-16-29-20-27(34)23-12-15-26(33)24(19-23)21-32;1-2(3)4/h10-15,19,27,29,32-34H,2-9,16-18,20-21H2,1H3,(H2,30,31,35);1H3,(H,3,4)/t27-;/m0./s1 |
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| InChIKey | GMGFBZOGVWBXCB-YCBFMBTMSA-N |
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| XLogP | 4.34 |
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| TPSA | 160.38 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;1-ethyl-3-[4-[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-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea (CID 56658404) is acetic acid;1-ethyl-3-[4-[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-[4-[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-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea is CC(=O)O.CCNC(=O)Nc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1.
What is the InChIKey of acetic acid;1-ethyl-3-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?
The InChIKey is GMGFBZOGVWBXCB-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H43N3O5.C2H4O2/c1-2-30-28(35)31-25-13-10-22(11-14-25)9-5-8-18-36-17-7-4-3-6-16-29-20-27(34)23-12-15-26(33)24(19-23)21-32;1-2(3)4/h10-15,19,27,29,32-34H,2-9,16-18,20-21H2,1H3,(H2,30,31,35);1H3,(H,3,4)/t27-;/m0./s1.
What are the key properties of acetic acid;1-ethyl-3-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?
acetic acid;1-ethyl-3-[4-[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-[4-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea is sourced from PubChem (CID 56658404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).