3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide

C25H35BN4O5 — CID 177297142

About 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide

3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide (PubChem CID 177297142) has the molecular formula C25H35BN4O5 and a molecular weight of 485.41 g/mol. Its IUPAC name is 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 177297142
• Molecular Formula: C25H35BN4O5
• Molecular Weight: 485.41 g/mol
• Exact Mass: 485.29
• IUPAC Name: 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide
• SMILES: [2H]C([2H])([2H])OC[C@H](C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1)c1nccnc1C(N)=O
• InChI: InChI=1S/C25H35BN4O5/c1-24(2)25(3,4)35-26(34-24)19(13-9-12-17-10-7-6-8-11-17)30-23(32)18(16-33-5)20-21(22(27)31)29-15-14-28-20/h6-8,10-11,14-15,18-19H,9,12-13,16H2,1-5H3,(H2,27,31)(H,30,32)/t18-,19-/m0/s1/i5D3
• InChIKey: XJHSPSJWDVGVOO-AQNWUDQMSA-N
• XLogP: 2.44
• TPSA: 125.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide (CID 177297142) is 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide is [2H]C([2H])([2H])OC[C@H](C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1)c1nccnc1C(N)=O.

What is the InChIKey of 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide?

The InChIKey is XJHSPSJWDVGVOO-AQNWUDQMSA-N. The full InChI is InChI=1S/C25H35BN4O5/c1-24(2)25(3,4)35-26(34-24)19(13-9-12-17-10-7-6-8-11-17)30-23(32)18(16-33-5)20-21(22(27)31)29-15-14-28-20/h6-8,10-11,14-15,18-19H,9,12-13,16H2,1-5H3,(H2,27,31)(H,30,32)/t18-,19-/m0/s1/i5D3.

What are the key properties of 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide?

3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide has a molecular weight of 485.41 g/mol, XLogP of 2.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 177297142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).