tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate

C26H43BN4O7S — CID 71632705

About tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 71632705) has the molecular formula C26H43BN4O7S and a molecular weight of 566.53 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 71632705
• Molecular Formula: C26H43BN4O7S
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.29
• IUPAC Name: tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCC1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C26H43BN4O7S/c1-17(2)20(30-23(33)36-24(3,4)5)21(32)31-13-11-10-12-19(31)16-39(34,35)22-28-14-18(15-29-22)27-37-25(6,7)26(8,9)38-27/h14-15,17,19-20H,10-13,16H2,1-9H3,(H,30,33)
• InChIKey: AZVCLKVAIXREAU-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
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 tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate (CID 71632705) is tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCC1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate?

The InChIKey is AZVCLKVAIXREAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43BN4O7S/c1-17(2)20(30-23(33)36-24(3,4)5)21(32)31-13-11-10-12-19(31)16-39(34,35)22-28-14-18(15-29-22)27-37-25(6,7)26(8,9)38-27/h14-15,17,19-20H,10-13,16H2,1-9H3,(H,30,33).

What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 566.53 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 71632705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).