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

C29H50BN5O5 — CID 71632640

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

tert-butyl N-[3-methyl-1-oxo-1-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 71632640) has the molecular formula C29H50BN5O5 and a molecular weight of 559.56 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-oxo-1-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 71632640
• Molecular Formula: C29H50BN5O5
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.39
• IUPAC Name: tert-butyl N-[3-methyl-1-oxo-1-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)CC1
• InChI: InChI=1S/C29H50BN5O5/c1-19(2)23(33-26(37)38-27(5,6)7)24(36)34-14-12-21(13-15-34)18-35(20(3)4)25-31-16-22(17-32-25)30-39-28(8,9)29(10,11)40-30/h16-17,19-21,23H,12-15,18H2,1-11H3,(H,33,37)
• InChIKey: FCSPEKVXRGEWCF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate (CID 71632640) is tert-butyl N-[3-methyl-1-oxo-1-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)CC1.

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

The InChIKey is FCSPEKVXRGEWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50BN5O5/c1-19(2)23(33-26(37)38-27(5,6)7)24(36)34-14-12-21(13-15-34)18-35(20(3)4)25-31-16-22(17-32-25)30-39-28(8,9)29(10,11)40-30/h16-17,19-21,23H,12-15,18H2,1-11H3,(H,33,37).

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

tert-butyl N-[3-methyl-1-oxo-1-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 559.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-oxo-1-[4-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 71632640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).