tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate

C40H65N3O12S2 — CID 59865456

IUPACtert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)OCCN(CCOOC(C)(C)C)CCN(CCN(CCOS(=O)(=O)c2ccc(C)cc2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H65N3O12S2/c1-32-12-16-34(17-13-32)56(46,47)51-28-25-41(24-27-50-55-40(9,10)11)20-21-42(30-36(44)53-38(3,4)5)22-23-43(31-37(45)54-39(6,7)8)26-29-52-57(48,49)35-18-14-33(2)15-19-35/h12-19H,20-31H2,1-11H3
InChIKeyUTJRMQUXYIEVAA-UHFFFAOYSA-N
MW844.10 g/mol
LogP4.75
Rot. Bonds24

About tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate

tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate (PubChem CID 59865456) has the molecular formula C40H65N3O12S2 and a molecular weight of 844.10 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
PubChem CID59865456
Molecular FormulaC40H65N3O12S2
Molecular Weight844.10 g/mol
Exact Mass843.40
IUPAC Nametert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)OCCN(CCOOC(C)(C)C)CCN(CCN(CCOS(=O)(=O)c2ccc(C)cc2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H65N3O12S2/c1-32-12-16-34(17-13-32)56(46,47)51-28-25-41(24-27-50-55-40(9,10)11)20-21-42(30-36(44)53-38(3,4)5)22-23-43(31-37(45)54-39(6,7)8)26-29-52-57(48,49)35-18-14-33(2)15-19-35/h12-19H,20-31H2,1-11H3
InChIKeyUTJRMQUXYIEVAA-UHFFFAOYSA-N
XLogP4.75
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.10
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate (CID 59865456) is tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate is Cc1ccc(S(=O)(=O)OCCN(CCOOC(C)(C)C)CCN(CCN(CCOS(=O)(=O)c2ccc(C)cc2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The InChIKey is UTJRMQUXYIEVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N3O12S2/c1-32-12-16-34(17-13-32)56(46,47)51-28-25-41(24-27-50-55-40(9,10)11)20-21-42(30-36(44)53-38(3,4)5)22-23-43(31-37(45)54-39(6,7)8)26-29-52-57(48,49)35-18-14-33(2)15-19-35/h12-19H,20-31H2,1-11H3.
What are the key properties of tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate has a molecular weight of 844.10 g/mol, XLogP of 4.75, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 59865456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).