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

C35H51NO8S — CID 89185613

IUPACphenyl 2-[[7,7-dimethyl-6-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyoctanoyl]amino]benzenesulfonate
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CCC(=O)C(C)(C)C)CC(=O)Nc1ccccc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C35H51NO8S/c1-24(42-33(5,6)7)31(39)34(8,9)35(10,11)43-26(21-22-29(37)32(2,3)4)23-30(38)36-27-19-15-16-20-28(27)45(40,41)44-25-17-13-12-14-18-25/h12-20,24,26H,21-23H2,1-11H3,(H,36,38)
InChIKeyLBOMJWRFKKYCJJ-UHFFFAOYSA-N
MW645.86 g/mol
LogP7.14
Rot. Bonds15

About 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

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 (PubChem CID 89185613) has the molecular formula C35H51NO8S and a molecular weight of 645.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namephenyl 2-[[7,7-dimethyl-6-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyoctanoyl]amino]benzenesulfonate
PubChem CID89185613
Molecular FormulaC35H51NO8S
Molecular Weight645.86 g/mol
Exact Mass645.33
IUPAC Namephenyl 2-[[7,7-dimethyl-6-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxyoctanoyl]amino]benzenesulfonate
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CCC(=O)C(C)(C)C)CC(=O)Nc1ccccc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C35H51NO8S/c1-24(42-33(5,6)7)31(39)34(8,9)35(10,11)43-26(21-22-29(37)32(2,3)4)23-30(38)36-27-19-15-16-20-28(27)45(40,41)44-25-17-13-12-14-18-25/h12-20,24,26H,21-23H2,1-11H3,(H,36,38)
InChIKeyLBOMJWRFKKYCJJ-UHFFFAOYSA-N
XLogP7.14
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.86
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-[[9,9-dimethyl-8-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonate
CID 89185642
phenyl 2-[[2-[2,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxy-5,5-dimethyl-4-oxohexanoyl]amino]benzenesulfonate
CID 89185563
2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid
CID 89185610
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
4-amino-N-(2-ethylsulfonylphenyl)-3-methoxybutanamide
CID 103154459
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
3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751
8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one
CID 163719465
4-amino-3-methoxy-N-[2-(methylsulfamoyl)phenyl]butanamide
CID 103154438
8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid
CID 89105364
3-amino-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 60843539
methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 157141421

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CCC(=O)C(C)(C)C)CC(=O)Nc1ccccc1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LBOMJWRFKKYCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51NO8S/c1-24(42-33(5,6)7)31(39)34(8,9)35(10,11)43-26(21-22-29(37)32(2,3)4)23-30(38)36-27-19-15-16-20-28(27)45(40,41)44-25-17-13-12-14-18-25/h12-20,24,26H,21-23H2,1-11H3,(H,36,38).
What are the key properties of 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?
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 has a molecular weight of 645.86 g/mol, XLogP of 7.14, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89185613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).