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

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 Name: 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
• Molecular Formula: C40H65N3O12S2
• Molecular Weight: 844.10 g/mol
• Exact Mass: 843.40
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: UTJRMQUXYIEVAA-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 167.52 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.10
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}

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).