[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate

C30H41N3O7 — CID 91374072

About [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate

[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate (PubChem CID 91374072) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate
• PubChem CID: 91374072
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate
• SMILES: CC(=O)OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccc(-n3c(O)c[nH]c3=O)cc2)ccc1O
• InChI: InChI=1S/C30H41N3O7/c1-22(34)40-21-25-18-24(11-14-27(25)35)28(36)19-31-15-5-2-3-6-16-39-17-7-4-8-23-9-12-26(13-10-23)33-29(37)20-32-30(33)38/h9-14,18,20,28,31,35-37H,2-8,15-17,19,21H2,1H3,(H,32,38)/t28-/m0/s1
• InChIKey: SHVSPNFYVSTLGO-NDEPHWFRSA-N
• XLogP: 3.86
• TPSA: 146.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate?

The IUPAC name of [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate (CID 91374072) is [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate.

What is the SMILES notation for [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate?

The canonical SMILES for [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate is CC(=O)OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccc(-n3c(O)c[nH]c3=O)cc2)ccc1O.

What is the InChIKey of [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate?

The InChIKey is SHVSPNFYVSTLGO-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-22(34)40-21-25-18-24(11-14-27(25)35)28(36)19-31-15-5-2-3-6-16-39-17-7-4-8-23-9-12-26(13-10-23)33-29(37)20-32-30(33)38/h9-14,18,20,28,31,35-37H,2-8,15-17,19,21H2,1H3,(H,32,38)/t28-/m0/s1.

What are the key properties of [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate?

[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate has a molecular weight of 555.67 g/mol, XLogP of 3.86, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]butoxy]hexylamino]ethyl]phenyl]methyl acetate is sourced from PubChem (CID 91374072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).