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

C79H92N4O18Si3 — CID 161227667

IUPAC4-[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
SMILESC.C.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCNC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)NC)c2)ccc1C(=O)O.CNC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(C)cc6)cc5)cc4)cc3)c2)ccc1C(=O)O
InChIInChI=1S/C46H38N2O9.C31H46N2O9Si3.2CH4/c1-27-5-15-33(16-6-27)56-34-17-9-30(10-18-34)46(2,3)31-11-19-35(20-12-31)57-36-21-13-32(14-22-36)48-43(51)40-26-29(8-24-38(40)45(54)55)41(49)28-7-23-37(44(52)53)39(25-28)42(50)47-4;1-9-10-17-43(3,4)41-45(7,8)42-44(5,6)18-11-16-33-29(36)26-20-22(13-15-24(26)31(39)40)27(34)21-12-14-23(30(37)38)25(19-21)28(35)32-2;;/h5-26H,1-4H3,(H,47,50)(H,48,51)(H,52,53)(H,54,55);12-15,19-20H,9-11,16-18H2,1-8H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40);2*1H4
InChIKeyUYIJKPRDLIRACR-UHFFFAOYSA-N
MW1469.87 g/mol
LogP16.16
Rot. Bonds30

About 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

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 (PubChem CID 161227667) has the molecular formula C79H92N4O18Si3 and a molecular weight of 1469.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID161227667
Molecular FormulaC79H92N4O18Si3
Molecular Weight1469.87 g/mol
Exact Mass1468.57
IUPAC Name4-[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
SMILESC.C.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCNC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)NC)c2)ccc1C(=O)O.CNC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(C)cc6)cc5)cc4)cc3)c2)ccc1C(=O)O
InChIInChI=1S/C46H38N2O9.C31H46N2O9Si3.2CH4/c1-27-5-15-33(16-6-27)56-34-17-9-30(10-18-34)46(2,3)31-11-19-35(20-12-31)57-36-21-13-32(14-22-36)48-43(51)40-26-29(8-24-38(40)45(54)55)41(49)28-7-23-37(44(52)53)39(25-28)42(50)47-4;1-9-10-17-43(3,4)41-45(7,8)42-44(5,6)18-11-16-33-29(36)26-20-22(13-15-24(26)31(39)40)27(34)21-12-14-23(30(37)38)25(19-21)28(35)32-2;;/h5-26H,1-4H3,(H,47,50)(H,48,51)(H,52,53)(H,54,55);12-15,19-20H,9-11,16-18H2,1-8H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40);2*1H4
InChIKeyUYIJKPRDLIRACR-UHFFFAOYSA-N
XLogP16.16
TPSA336.66 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001469.87
LogP ≤ 516.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid
CID 177464638
4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 122538500
5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
CID 174032254
4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
CID 140551195
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-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016
5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid
CID 58862655
4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 20750530
1-N-butyl-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109043732
[4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide
CID 144733130
2-[[4-(butylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17195127
2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
CID 20733227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCNC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)NC)c2)ccc1C(=O)O.CNC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(C)cc6)cc5)cc4)cc3)c2)ccc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is UYIJKPRDLIRACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O9.C31H46N2O9Si3.2CH4/c1-27-5-15-33(16-6-27)56-34-17-9-30(10-18-34)46(2,3)31-11-19-35(20-12-31)57-36-21-13-32(14-22-36)48-43(51)40-26-29(8-24-38(40)45(54)55)41(49)28-7-23-37(44(52)53)39(25-28)42(50)47-4;1-9-10-17-43(3,4)41-45(7,8)42-44(5,6)18-11-16-33-29(36)26-20-22(13-15-24(26)31(39)40)27(34)21-12-14-23(30(37)38)25(19-21)28(35)32-2;;/h5-26H,1-4H3,(H,47,50)(H,48,51)(H,52,53)(H,54,55);12-15,19-20H,9-11,16-18H2,1-8H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40);2*1H4.
What are the key properties of 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?
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 has a molecular weight of 1469.87 g/mol, XLogP of 16.16, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161227667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).