benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate

C28H35BN4O6S — CID 10030836

About benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate

benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate (PubChem CID 10030836) has the molecular formula C28H35BN4O6S and a molecular weight of 566.49 g/mol. Its IUPAC name is benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate
• PubChem CID: 10030836
• Molecular Formula: C28H35BN4O6S
• Molecular Weight: 566.49 g/mol
• Exact Mass: 566.24
• IUPAC Name: benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate
• SMILES: CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCc2ccccc2)c1=O)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C28H35BN4O6S/c1-18(2)23(29-38-27(3,4)28(5,6)39-29)32-22(34)16-33-24(21-13-10-14-40-21)30-15-20(25(33)35)31-26(36)37-17-19-11-8-7-9-12-19/h7-15,18,23H,16-17H2,1-6H3,(H,31,36)(H,32,34)
• InChIKey: WHPLKBAOCALWOA-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate?

The IUPAC name of benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate (CID 10030836) is benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate?

The canonical SMILES for benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCc2ccccc2)c1=O)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate?

The InChIKey is WHPLKBAOCALWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BN4O6S/c1-18(2)23(29-38-27(3,4)28(5,6)39-29)32-22(34)16-33-24(21-13-10-14-40-21)30-15-20(25(33)35)31-26(36)37-17-19-11-8-7-9-12-19/h7-15,18,23H,16-17H2,1-6H3,(H,31,36)(H,32,34).

What are the key properties of benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate?

benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate has a molecular weight of 566.49 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxo-2-thiophen-2-ylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 10030836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).