N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide

C26H37BN4O6 — CID 174051279

About N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide

N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide (PubChem CID 174051279) has the molecular formula C26H37BN4O6 and a molecular weight of 512.42 g/mol. Its IUPAC name is N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 174051279
• Molecular Formula: C26H37BN4O6
• Molecular Weight: 512.42 g/mol
• Exact Mass: 512.28
• IUPAC Name: N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
• SMILES: COCC(NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc1ccc(OC)cc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C26H37BN4O6/c1-25(2)26(3,4)37-27(36-25)22(9-7-8-18-10-12-19(35-6)13-11-18)31-24(33)21(17-34-5)30-23(32)20-16-28-14-15-29-20/h10-16,21-22H,7-9,17H2,1-6H3,(H,30,32)(H,31,33)/t21?,22-/m0/s1
• InChIKey: UFWQNGLXNSCGNX-KEKNWZKVSA-N
• XLogP: 2.37
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	2.37
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 N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide (CID 174051279) is N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide is COCC(NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc1ccc(OC)cc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is UFWQNGLXNSCGNX-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H37BN4O6/c1-25(2)26(3,4)37-27(36-25)22(9-7-8-18-10-12-19(35-6)13-11-18)31-24(33)21(17-34-5)30-23(32)20-16-28-14-15-29-20/h10-16,21-22H,7-9,17H2,1-6H3,(H,30,32)(H,31,33)/t21?,22-/m0/s1.

What are the key properties of N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?

N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 512.42 g/mol, XLogP of 2.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174051279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).