[5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate

C30H41N3O7 — CID 69344506

IUPAC[5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate
SMILESCC(=O)OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2N2C(=O)CNC2=O)ccc1O
InChIInChI=1S/C30H41N3O7/c1-22(34)40-21-25-18-24(13-14-27(25)35)28(36)19-31-15-7-2-3-8-16-39-17-9-6-11-23-10-4-5-12-26(23)33-29(37)20-32-30(33)38/h4-5,10,12-14,18,28,31,35-36H,2-3,6-9,11,15-17,19-21H2,1H3,(H,32,38)/t28-/m0/s1
InChIKeyQAUSJIGKTIZTDS-NDEPHWFRSA-N
MW555.67 g/mol
LogP3.73
Rot. Bonds18

About [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate

[5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate (PubChem CID 69344506) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate.

Molecular Properties

Compound Name[5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate
PubChem CID69344506
Molecular FormulaC30H41N3O7
Molecular Weight555.67 g/mol
Exact Mass555.29
IUPAC Name[5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate
SMILESCC(=O)OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2N2C(=O)CNC2=O)ccc1O
InChIInChI=1S/C30H41N3O7/c1-22(34)40-21-25-18-24(13-14-27(25)35)28(36)19-31-15-7-2-3-8-16-39-17-9-6-11-23-10-4-5-12-26(23)33-29(37)20-32-30(33)38/h4-5,10,12-14,18,28,31,35-36H,2-3,6-9,11,15-17,19-21H2,1H3,(H,32,38)/t28-/m0/s1
InChIKeyQAUSJIGKTIZTDS-NDEPHWFRSA-N
XLogP3.73
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate
CID 69199327
[5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate
CID 69199143
4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 13375593
[3-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]-2,4-dioxoimidazolidin-1-yl] acetate
CID 69344864
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate
CID 67315538
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate
CID 69200606
acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one
CID 69344747
4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol
CID 135255316
acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
CID 69446585

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate?
The IUPAC name of [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate (CID 69344506) is [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate.
What is the SMILES notation for [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate?
The canonical SMILES for [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate is CC(=O)OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2N2C(=O)CNC2=O)ccc1O.
What is the InChIKey of [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate?
The InChIKey is QAUSJIGKTIZTDS-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-22(34)40-21-25-18-24(13-14-27(25)35)28(36)19-31-15-7-2-3-8-16-39-17-9-6-11-23-10-4-5-12-26(23)33-29(37)20-32-30(33)38/h4-5,10,12-14,18,28,31,35-36H,2-3,6-9,11,15-17,19-21H2,1H3,(H,32,38)/t28-/m0/s1.
What are the key properties of [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate?
[5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate has a molecular weight of 555.67 g/mol, XLogP of 3.73, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R)-2-[6-[4-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate is sourced from PubChem (CID 69344506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).