(2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one

C22H37BN4O5 — CID 129407107

About (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one

(2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one (PubChem CID 129407107) has the molecular formula C22H37BN4O5 and a molecular weight of 448.37 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
• PubChem CID: 129407107
• Molecular Formula: C22H37BN4O5
• Molecular Weight: 448.37 g/mol
• Exact Mass: 448.29
• IUPAC Name: (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
• SMILES: CC(C)N(C[C@@H]1CCCN(C(=O)[C@H](O)CO)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C22H37BN4O5/c1-15(2)27(13-16-8-7-9-26(12-16)19(30)18(29)14-28)20-24-10-17(11-25-20)23-31-21(3,4)22(5,6)32-23/h10-11,15-16,18,28-29H,7-9,12-14H2,1-6H3/t16-,18-/m1/s1
• InChIKey: FFCZTGHLFGRVDJ-SJLPKXTDSA-N
• XLogP: 0.58
• TPSA: 108.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.37
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
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 (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?

The IUPAC name of (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one (CID 129407107) is (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one is CC(C)N(C[C@@H]1CCCN(C(=O)[C@H](O)CO)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?

The InChIKey is FFCZTGHLFGRVDJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H37BN4O5/c1-15(2)27(13-16-8-7-9-26(12-16)19(30)18(29)14-28)20-24-10-17(11-25-20)23-31-21(3,4)22(5,6)32-23/h10-11,15-16,18,28-29H,7-9,12-14H2,1-6H3/t16-,18-/m1/s1.

What are the key properties of (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?

(2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 448.37 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 129407107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).