methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate

C40H62B2N2O10 — CID 145270604

About methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate

methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate (PubChem CID 145270604) has the molecular formula C40H62B2N2O10 and a molecular weight of 752.56 g/mol. Its IUPAC name is methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
• PubChem CID: 145270604
• Molecular Formula: C40H62B2N2O10
• Molecular Weight: 752.56 g/mol
• Exact Mass: 752.46
• IUPAC Name: methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
• SMILES: COC(=O)CN(CCN(CC(=O)OC)Cc1cc(OC(C)C)ccc1B1OC(C)(C)C(C)(C)O1)Cc1cc(OC(C)C)ccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C40H62B2N2O10/c1-27(2)49-31-15-17-33(41-51-37(5,6)38(7,8)52-41)29(21-31)23-43(25-35(45)47-13)19-20-44(26-36(46)48-14)24-30-22-32(50-28(3)4)16-18-34(30)42-53-39(9,10)40(11,12)54-42/h15-18,21-22,27-28H,19-20,23-26H2,1-14H3
• InChIKey: JWYQGIQNIJSDIY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 114.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate?

The IUPAC name of methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate (CID 145270604) is methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate.

What is the SMILES notation for methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate?

The canonical SMILES for methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate is COC(=O)CN(CCN(CC(=O)OC)Cc1cc(OC(C)C)ccc1B1OC(C)(C)C(C)(C)O1)Cc1cc(OC(C)C)ccc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate?

The InChIKey is JWYQGIQNIJSDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62B2N2O10/c1-27(2)49-31-15-17-33(41-51-37(5,6)38(7,8)52-41)29(21-31)23-43(25-35(45)47-13)19-20-44(26-36(46)48-14)24-30-22-32(50-28(3)4)16-18-34(30)42-53-39(9,10)40(11,12)54-42/h15-18,21-22,27-28H,19-20,23-26H2,1-14H3.

What are the key properties of methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate?

methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate has a molecular weight of 752.56 g/mol, XLogP of 4.51, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 145270604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).