tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate

C42H68N2O10Si2 — CID 58212118

IUPACtert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1cccc2c1OC(C)(C)OC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)N(CC(=O)OC(C)(C)C)Cc1cccc2c1OC(C)(C)OC2
InChIInChI=1S/C42H68N2O10Si2/c1-39(2,3)49-33(45)25-43(23-29-19-17-21-31-27-47-41(7,8)51-35(29)31)37(53-55(11,12)13)38(54-56(14,15)16)44(26-34(46)50-40(4,5)6)24-30-20-18-22-32-28-48-42(9,10)52-36(30)32/h17-22,37-38H,23-28H2,1-16H3
InChIKeySKYJVGKUGHJBPM-UHFFFAOYSA-N
MW817.18 g/mol
LogP8.32
Rot. Bonds15

About tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate

tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate (PubChem CID 58212118) has the molecular formula C42H68N2O10Si2 and a molecular weight of 817.18 g/mol. Its IUPAC name is tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate
PubChem CID58212118
Molecular FormulaC42H68N2O10Si2
Molecular Weight817.18 g/mol
Exact Mass816.44
IUPAC Nametert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1cccc2c1OC(C)(C)OC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)N(CC(=O)OC(C)(C)C)Cc1cccc2c1OC(C)(C)OC2
InChIInChI=1S/C42H68N2O10Si2/c1-39(2,3)49-33(45)25-43(23-29-19-17-21-31-27-47-41(7,8)51-35(29)31)37(53-55(11,12)13)38(54-56(14,15)16)44(26-34(46)50-40(4,5)6)24-30-20-18-22-32-28-48-42(9,10)52-36(30)32/h17-22,37-38H,23-28H2,1-16H3
InChIKeySKYJVGKUGHJBPM-UHFFFAOYSA-N
XLogP8.32
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.18
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate
CID 86690732
tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane
CID 159036730
[[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-(phosphonomethyl)amino]propyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid
CID 58455020
8-methoxy-2,2-dimethyl-4H-1,3-benzodioxine
CID 70446962
tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate
CID 146425948
tert-butyl 2-(5-cyanothiophen-2-yl)acetate
CID 18506730
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045
tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
CID 58409105
methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate
CID 97261623
(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 10495701
2-acetamido-3-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 64509475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate (CID 58212118) is tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate is CC(C)(C)OC(=O)CN(Cc1cccc2c1OC(C)(C)OC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)N(CC(=O)OC(C)(C)C)Cc1cccc2c1OC(C)(C)OC2.
What is the InChIKey of tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate?
The InChIKey is SKYJVGKUGHJBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N2O10Si2/c1-39(2,3)49-33(45)25-43(23-29-19-17-21-31-27-47-41(7,8)51-35(29)31)37(53-55(11,12)13)38(54-56(14,15)16)44(26-34(46)50-40(4,5)6)24-30-20-18-22-32-28-48-42(9,10)52-36(30)32/h17-22,37-38H,23-28H2,1-16H3.
What are the key properties of tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate?
tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate has a molecular weight of 817.18 g/mol, XLogP of 8.32, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate is sourced from PubChem (CID 58212118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).