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

C28H48BN5O5 — CID 71632639

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

tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 71632639) has the molecular formula C28H48BN5O5 and a molecular weight of 545.53 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 71632639
• Molecular Formula: C28H48BN5O5
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.37
• IUPAC Name: tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-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)C1
• InChI: InChI=1S/C28H48BN5O5/c1-18(2)22(32-25(36)37-26(5,6)7)23(35)33-13-12-20(16-33)17-34(19(3)4)24-30-14-21(15-31-24)29-38-27(8,9)28(10,11)39-29/h14-15,18-20,22H,12-13,16-17H2,1-11H3,(H,32,36)
• InChIKey: GRRWBLWWRLTDKV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	3.39
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-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 71632639) is tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-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)C1.

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

The InChIKey is GRRWBLWWRLTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48BN5O5/c1-18(2)22(32-25(36)37-26(5,6)7)23(35)33-13-12-20(16-33)17-34(19(3)4)24-30-14-21(15-31-24)29-38-27(8,9)28(10,11)39-29/h14-15,18-20,22H,12-13,16-17H2,1-11H3,(H,32,36).

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

tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 545.53 g/mol, XLogP of 3.39, 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-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 71632639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).