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

C24H40BN5O5 — CID 99867130

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

tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate (PubChem CID 99867130) has the molecular formula C24H40BN5O5 and a molecular weight of 489.43 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate
• PubChem CID: 99867130
• Molecular Formula: C24H40BN5O5
• Molecular Weight: 489.43 g/mol
• Exact Mass: 489.31
• IUPAC Name: tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(Nc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
• InChI: InChI=1S/C24H40BN5O5/c1-15(28-21(32)33-22(2,3)4)19(31)29-17-9-11-18(12-10-17)30-20-26-13-16(14-27-20)25-34-23(5,6)24(7,8)35-25/h13-15,17-18H,9-12H2,1-8H3,(H,28,32)(H,29,31)(H,26,27,30)/t15-,17?,18?/m1/s1
• InChIKey: KYKSLRILXUSVMC-FAEJEUNOSA-N
• XLogP: 2.53
• TPSA: 123.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.43
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
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-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate (CID 99867130) is tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(Nc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.

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

The InChIKey is KYKSLRILXUSVMC-FAEJEUNOSA-N. The full InChI is InChI=1S/C24H40BN5O5/c1-15(28-21(32)33-22(2,3)4)19(31)29-17-9-11-18(12-10-17)30-20-26-13-16(14-27-20)25-34-23(5,6)24(7,8)35-25/h13-15,17-18H,9-12H2,1-8H3,(H,28,32)(H,29,31)(H,26,27,30)/t15-,17?,18?/m1/s1.

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

tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate has a molecular weight of 489.43 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 99867130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).