butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid

C63H90N6O16Si2 — CID 159699864

IUPACbutane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid
SMILESCCCC.CCCC[Si](C)(C)O[Si](C)(C)CCCNC(=O)c1cc(-c2ccc(COO)c(COC)c2)ccc1C(=O)O.CNOCc1cc(-c2ccc(C(=O)O)c(C(=O)Nc3cc(NC)cc(NC(=O)NCCOC(=O)C(C)C)c3)c2)ccc1COO
InChIInChI=1S/C31H37N5O9.C28H43NO7Si2.C4H10/c1-18(2)30(40)43-10-9-34-31(41)36-25-14-23(32-3)13-24(15-25)35-28(37)27-12-20(7-8-26(27)29(38)39)19-5-6-21(17-45-42)22(11-19)16-44-33-4;1-7-8-15-37(3,4)36-38(5,6)16-9-14-29-27(30)26-18-22(12-13-25(26)28(31)32)21-10-11-23(20-35-33)24(17-21)19-34-2;1-3-4-2/h5-8,11-15,18,32-33,42H,9-10,16-17H2,1-4H3,(H,35,37)(H,38,39)(H2,34,36,41);10-13,17-18,33H,7-9,14-16,19-20H2,1-6H3,(H,29,30)(H,31,32);3-4H2,1-2H3
InChIKeyMXMFVLIEQWHPMV-UHFFFAOYSA-N
MW1243.61 g/mol
LogP12.65
Rot. Bonds32

About butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid

butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid (PubChem CID 159699864) has the molecular formula C63H90N6O16Si2 and a molecular weight of 1243.61 g/mol. Its IUPAC name is butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Namebutane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid
PubChem CID159699864
Molecular FormulaC63H90N6O16Si2
Molecular Weight1243.61 g/mol
Exact Mass1242.60
IUPAC Namebutane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid
SMILESCCCC.CCCC[Si](C)(C)O[Si](C)(C)CCCNC(=O)c1cc(-c2ccc(COO)c(COC)c2)ccc1C(=O)O.CNOCc1cc(-c2ccc(C(=O)O)c(C(=O)Nc3cc(NC)cc(NC(=O)NCCOC(=O)C(C)C)c3)c2)ccc1COO
InChIInChI=1S/C31H37N5O9.C28H43NO7Si2.C4H10/c1-18(2)30(40)43-10-9-34-31(41)36-25-14-23(32-3)13-24(15-25)35-28(37)27-12-20(7-8-26(27)29(38)39)19-5-6-21(17-45-42)22(11-19)16-44-33-4;1-7-8-15-37(3,4)36-38(5,6)16-9-14-29-27(30)26-18-22(12-13-25(26)28(31)32)21-10-11-23(20-35-33)24(17-21)19-34-2;1-3-4-2/h5-8,11-15,18,32-33,42H,9-10,16-17H2,1-4H3,(H,35,37)(H,38,39)(H2,34,36,41);10-13,17-18,33H,7-9,14-16,19-20H2,1-6H3,(H,29,30)(H,31,32);3-4H2,1-2H3
InChIKeyMXMFVLIEQWHPMV-UHFFFAOYSA-N
XLogP12.65
TPSA310.90 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.61
LogP ≤ 512.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

3-[[3-aminopropyl(dimethyl)silyl]oxy-dimethylsilyl]propan-1-amine;4-[3,4-bis(hydroperoxymethyl)phenyl]phthalic acid;butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid;2-[(3,5-diaminophenyl)carbamoylamino]ethyl 2-methylpropanoate;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-methyl-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 158574002
2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid
CID 54232591
5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid
CID 174032167
5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid
CID 174032252
4-[3-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propylcarbamoyl]-4-carboxybenzoyl]-2-(methylcarbamoyl)benzoic acid;4-[4-carboxy-3-[[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(methylcarbamoyl)benzoic acid;methane
CID 161227667
2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid
CID 59935966
2-(butylcarbamoylamino)ethyl 2-methylpropanoate
CID 176996769
4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid
CID 158572965
5-(butylcarbamoylamino)-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 3667525
4-[4-[2-[3-[[[[[[[[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]-3-carboxyphenyl]-2-[2-[3-[[[[[[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonyl]benzoic acid
CID 159853491
5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
CID 174032254
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884

Frequently Asked Questions

What is the IUPAC name of butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid?
The IUPAC name of butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid (CID 159699864) is butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid is CCCC.CCCC[Si](C)(C)O[Si](C)(C)CCCNC(=O)c1cc(-c2ccc(COO)c(COC)c2)ccc1C(=O)O.CNOCc1cc(-c2ccc(C(=O)O)c(C(=O)Nc3cc(NC)cc(NC(=O)NCCOC(=O)C(C)C)c3)c2)ccc1COO.
What is the InChIKey of butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid?
The InChIKey is MXMFVLIEQWHPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O9.C28H43NO7Si2.C4H10/c1-18(2)30(40)43-10-9-34-31(41)36-25-14-23(32-3)13-24(15-25)35-28(37)27-12-20(7-8-26(27)29(38)39)19-5-6-21(17-45-42)22(11-19)16-44-33-4;1-7-8-15-37(3,4)36-38(5,6)16-9-14-29-27(30)26-18-22(12-13-25(26)28(31)32)21-10-11-23(20-35-33)24(17-21)19-34-2;1-3-4-2/h5-8,11-15,18,32-33,42H,9-10,16-17H2,1-4H3,(H,35,37)(H,38,39)(H2,34,36,41);10-13,17-18,33H,7-9,14-16,19-20H2,1-6H3,(H,29,30)(H,31,32);3-4H2,1-2H3.
What are the key properties of butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid?
butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid has a molecular weight of 1243.61 g/mol, XLogP of 12.65, 32 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 159699864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).