N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide

C31H44BN5O5 — CID 174078817

About N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide

N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide (PubChem CID 174078817) has the molecular formula C31H44BN5O5 and a molecular weight of 577.54 g/mol. Its IUPAC name is N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 174078817
• Molecular Formula: C31H44BN5O5
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.34
• IUPAC Name: N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
• SMILES: CCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CC(=O)N2CCCCC2)NC(=O)c2cnccn2)OC1(C)C
• InChI: InChI=1S/C31H44BN5O5/c1-5-31(4)30(2,3)41-32(42-31)26(16-12-15-23-13-8-6-9-14-23)36-28(39)24(21-27(38)37-19-10-7-11-20-37)35-29(40)25-22-33-17-18-34-25/h6,8-9,13-14,17-18,22,24,26H,5,7,10-12,15-16,19-21H2,1-4H3,(H,35,40)(H,36,39)/t24-,26+,31?/m1/s1
• InChIKey: YXRQGPLWRQGQDN-PTJHPHGDSA-N
• XLogP: 3.51
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	3.51
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 N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide (CID 174078817) is N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide is CCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CC(=O)N2CCCCC2)NC(=O)c2cnccn2)OC1(C)C.

What is the InChIKey of N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide?

The InChIKey is YXRQGPLWRQGQDN-PTJHPHGDSA-N. The full InChI is InChI=1S/C31H44BN5O5/c1-5-31(4)30(2,3)41-32(42-31)26(16-12-15-23-13-8-6-9-14-23)36-28(39)24(21-27(38)37-19-10-7-11-20-37)35-29(40)25-22-33-17-18-34-25/h6,8-9,13-14,17-18,22,24,26H,5,7,10-12,15-16,19-21H2,1-4H3,(H,35,40)(H,36,39)/t24-,26+,31?/m1/s1.

What are the key properties of N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide?

N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 577.54 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174078817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).