[2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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

C68H104B4N4O18 — CID 145270603

About [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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

[2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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 145270603) has the molecular formula C68H104B4N4O18 and a molecular weight of 1308.84 g/mol. Its IUPAC name is [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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: [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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: 145270603
• Molecular Formula: C68H104B4N4O18
• Molecular Weight: 1308.84 g/mol
• Exact Mass: 1308.77
• IUPAC Name: [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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: CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)Cc1ccccc1B(O)O)Cc1ccccc1B(O)O.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.C28H42B2N2O8/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;1-27(2,3)39-25(33)19-31(17-21-11-7-9-13-23(21)29(35)36)15-16-32(20-26(34)40-28(4,5)6)18-22-12-8-10-14-24(22)30(37)38/h15-18,21-22,27-28H,19-20,23-26H2,1-14H3;7-14,35-38H,15-20H2,1-6H3
• InChIKey: DBARLDMBPVVLRR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 254.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1308.84
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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 [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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 145270603) is [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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 [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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 [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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 CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)Cc1ccccc1B(O)O)Cc1ccccc1B(O)O.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 [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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 DBARLDMBPVVLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62B2N2O10.C28H42B2N2O8/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;1-27(2,3)39-25(33)19-31(17-21-11-7-9-13-23(21)29(35)36)15-16-32(20-26(34)40-28(4,5)6)18-22-12-8-10-14-24(22)30(37)38/h15-18,21-22,27-28H,19-20,23-26H2,1-14H3;7-14,35-38H,15-20H2,1-6H3.

What are the key properties of [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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?

[2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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 1308.84 g/mol, XLogP of 4.54, 30 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[(2-boronophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]boronic acid;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 145270603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).