[2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate

C32H37BN2O10 — CID 140662692

About [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate

[2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate (PubChem CID 140662692) has the molecular formula C32H37BN2O10 and a molecular weight of 620.46 g/mol. Its IUPAC name is [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate
• PubChem CID: 140662692
• Molecular Formula: C32H37BN2O10
• Molecular Weight: 620.46 g/mol
• Exact Mass: 620.25
• IUPAC Name: [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate
• SMILES: COc1cc(NC(=O)OCc2ccc(NC(=O)OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3OC)cc2OC)ccc1C=O
• InChI: InChI=1S/C32H37BN2O10/c1-31(2)32(3,4)45-33(44-31)23-11-8-21(26(14-23)39-5)18-42-30(38)35-25-13-10-22(28(16-25)41-7)19-43-29(37)34-24-12-9-20(17-36)27(15-24)40-6/h8-17H,18-19H2,1-7H3,(H,34,37)(H,35,38)
• InChIKey: YOCNWUIFPHXKJG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 139.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate?

The IUPAC name of [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate (CID 140662692) is [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate.

What is the SMILES notation for [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate?

The canonical SMILES for [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate is COc1cc(NC(=O)OCc2ccc(NC(=O)OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3OC)cc2OC)ccc1C=O.

What is the InChIKey of [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate?

The InChIKey is YOCNWUIFPHXKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BN2O10/c1-31(2)32(3,4)45-33(44-31)23-11-8-21(26(14-23)39-5)18-42-30(38)35-25-13-10-22(28(16-25)41-7)19-43-29(37)34-24-12-9-20(17-36)27(15-24)40-6/h8-17H,18-19H2,1-7H3,(H,34,37)(H,35,38).

What are the key properties of [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate?

[2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate has a molecular weight of 620.46 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate is sourced from PubChem (CID 140662692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).