2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid

C36H53NO9S — CID 143152545

IUPAC2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(NC(=O)CC(CCCC(=O)C(C)(C)C)OC(C)(C)C(C)(C)C(=O)C(OC(C)(C)C)c2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C36H53NO9S/c1-33(2,3)29(38)19-15-18-26(23-30(39)37-27-21-20-25(44-11)22-28(27)47(41,42)43)45-36(9,10)35(7,8)32(40)31(46-34(4,5)6)24-16-13-12-14-17-24/h12-14,16-17,20-22,26,31H,15,18-19,23H2,1-11H3,(H,37,39)(H,41,42,43)
InChIKeyRIMSQVRERLDSEF-UHFFFAOYSA-N
MW675.89 g/mol
LogP7.37
Rot. Bonds16

About 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid

2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid (PubChem CID 143152545) has the molecular formula C36H53NO9S and a molecular weight of 675.89 g/mol. Its IUPAC name is 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid
PubChem CID143152545
Molecular FormulaC36H53NO9S
Molecular Weight675.89 g/mol
Exact Mass675.34
IUPAC Name2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(NC(=O)CC(CCCC(=O)C(C)(C)C)OC(C)(C)C(C)(C)C(=O)C(OC(C)(C)C)c2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C36H53NO9S/c1-33(2,3)29(38)19-15-18-26(23-30(39)37-27-21-20-25(44-11)22-28(27)47(41,42)43)45-36(9,10)35(7,8)32(40)31(46-34(4,5)6)24-16-13-12-14-17-24/h12-14,16-17,20-22,26,31H,15,18-19,23H2,1-11H3,(H,37,39)(H,41,42,43)
InChIKeyRIMSQVRERLDSEF-UHFFFAOYSA-N
XLogP7.37
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.89
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid with MolForge

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Related Compounds

2,2-dimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxydec-9-en-3-one
CID 89185612
phenyl 2-[[7,7-dimethyl-6-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyoctanoyl]amino]benzenesulfonate
CID 89185613
2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
CID 121003501
3-amino-N-(2-hydroxy-4-methoxyphenyl)-3-phenylpropanamide
CID 102695385
2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride
CID 160771367
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1309526
3-amino-N-(2,5-dimethoxyphenyl)-3-phenylpropanamide
CID 43822665
4-chloro-N-(4-methoxy-2-sulfamoylphenyl)butanamide
CID 15908218
N-(2-amino-5-methoxyphenyl)-4-methyl-3-phenylpentanamide
CID 119420670
4-methoxy-2-(propanoylamino)benzenesulfonic acid
CID 174562955
2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride
CID 160949495
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,2-diphenylacetate
CID 4145246

Frequently Asked Questions

What is the IUPAC name of 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid?
The IUPAC name of 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid (CID 143152545) is 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid?
The canonical SMILES for 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid is COc1ccc(NC(=O)CC(CCCC(=O)C(C)(C)C)OC(C)(C)C(C)(C)C(=O)C(OC(C)(C)C)c2ccccc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid?
The InChIKey is RIMSQVRERLDSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53NO9S/c1-33(2,3)29(38)19-15-18-26(23-30(39)37-27-21-20-25(44-11)22-28(27)47(41,42)43)45-36(9,10)35(7,8)32(40)31(46-34(4,5)6)24-16-13-12-14-17-24/h12-14,16-17,20-22,26,31H,15,18-19,23H2,1-11H3,(H,37,39)(H,41,42,43).
What are the key properties of 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid?
2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid has a molecular weight of 675.89 g/mol, XLogP of 7.37, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 143152545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).