N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide

C30H42BN5O5 — CID 174052175

About N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide

N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide (PubChem CID 174052175) has the molecular formula C30H42BN5O5 and a molecular weight of 563.51 g/mol. Its IUPAC name is N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 174052175
• Molecular Formula: C30H42BN5O5
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.33
• IUPAC Name: N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
• SMILES: CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C(CC(=O)N2CCCCC2)NC(=O)c2cnccn2)OC1(C)C
• InChI: InChI=1S/C30H42BN5O5/c1-29(2)30(3,4)41-31(40-29)25(15-11-14-22-12-7-5-8-13-22)35-27(38)23(20-26(37)36-18-9-6-10-19-36)34-28(39)24-21-32-16-17-33-24/h5,7-8,12-13,16-17,21,23,25H,6,9-11,14-15,18-20H2,1-4H3,(H,34,39)(H,35,38)/t23?,25-/m0/s1
• InChIKey: HCSRKXMUFUXSLX-YNMFNDETSA-N
• XLogP: 3.12
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	3.12
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-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide (CID 174052175) is N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C(CC(=O)N2CCCCC2)NC(=O)c2cnccn2)OC1(C)C.

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

The InChIKey is HCSRKXMUFUXSLX-YNMFNDETSA-N. The full InChI is InChI=1S/C30H42BN5O5/c1-29(2)30(3,4)41-31(40-29)25(15-11-14-22-12-7-5-8-13-22)35-27(38)23(20-26(37)36-18-9-6-10-19-36)34-28(39)24-21-32-16-17-33-24/h5,7-8,12-13,16-17,21,23,25H,6,9-11,14-15,18-20H2,1-4H3,(H,34,39)(H,35,38)/t23?,25-/m0/s1.

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

N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 563.51 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174052175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).