3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid

C27H43NO8S — CID 89291752

IUPAC3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CC(=O)Nc1cccc(S(=O)(=O)O)c1)C(=O)C(C)(C)C
InChIInChI=1S/C27H43NO8S/c1-17(35-25(5,6)7)22(30)26(8,9)27(10,11)36-20(23(31)24(2,3)4)16-21(29)28-18-13-12-14-19(15-18)37(32,33)34/h12-15,17,20H,16H2,1-11H3,(H,28,29)(H,32,33,34)
InChIKeyLPVSACFPMZJMFQ-UHFFFAOYSA-N
MW541.71 g/mol
LogP4.84
Rot. Bonds11

About 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid

3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid (PubChem CID 89291752) has the molecular formula C27H43NO8S and a molecular weight of 541.71 g/mol. Its IUPAC name is 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid
PubChem CID89291752
Molecular FormulaC27H43NO8S
Molecular Weight541.71 g/mol
Exact Mass541.27
IUPAC Name3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CC(=O)Nc1cccc(S(=O)(=O)O)c1)C(=O)C(C)(C)C
InChIInChI=1S/C27H43NO8S/c1-17(35-25(5,6)7)22(30)26(8,9)27(10,11)36-20(23(31)24(2,3)4)16-21(29)28-18-13-12-14-19(15-18)37(32,33)34/h12-15,17,20H,16H2,1-11H3,(H,28,29)(H,32,33,34)
InChIKeyLPVSACFPMZJMFQ-UHFFFAOYSA-N
XLogP4.84
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.71
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid with MolForge

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Related Compounds

4-amino-3-methyl-N-(3-methylsulfonylphenyl)butanamide
CID 81075894
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
CID 108864331
4-amino-3-methoxy-N-[3-(methylsulfamoyl)phenyl]butanamide
CID 103154603
4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide
CID 88797658
2,2-dimethyl-N-[2-(3-methylsulfonylanilino)-2-oxoethyl]propanamide
CID 134013213
potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
CID 173377668
3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid
CID 154377782
3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid
CID 143456747
2-(propan-2-ylamino)-N-(3-sulfamoylphenyl)acetamide
CID 60641008
4-amino-N-[3-(dimethylsulfamoyl)phenyl]-3-methoxybutanamide
CID 103154687
3-(aminomethyl)-N-(3-methylsulfonylphenyl)pentanamide
CID 81075821
3-(2-fluorophenyl)-N-(3-sulfamoylphenyl)butanamide
CID 119032493

Frequently Asked Questions

What is the IUPAC name of 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid (CID 89291752) is 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid is CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CC(=O)Nc1cccc(S(=O)(=O)O)c1)C(=O)C(C)(C)C.
What is the InChIKey of 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid?
The InChIKey is LPVSACFPMZJMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO8S/c1-17(35-25(5,6)7)22(30)26(8,9)27(10,11)36-20(23(31)24(2,3)4)16-21(29)28-18-13-12-14-19(15-18)37(32,33)34/h12-15,17,20H,16H2,1-11H3,(H,28,29)(H,32,33,34).
What are the key properties of 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid?
3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid has a molecular weight of 541.71 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,5-dimethyl-4-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyhexanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 89291752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).