4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide

C36H48B2N4O9 — CID 177406809

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide (PubChem CID 177406809) has the molecular formula C36H48B2N4O9 and a molecular weight of 702.42 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide
• PubChem CID: 177406809
• Molecular Formula: C36H48B2N4O9
• Molecular Weight: 702.42 g/mol
• Exact Mass: 702.36
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide
• SMILES: CC1(C)OB(c2ccc(C(=O)NCCCC3(CCCNC(=O)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)C(=O)NC(=O)NC3=O)cc2)OC1(C)C
• InChI: InChI=1S/C36H48B2N4O9/c1-32(2)33(3,4)49-37(48-32)25-15-11-23(12-16-25)27(43)39-21-9-19-36(29(45)41-31(47)42-30(36)46)20-10-22-40-28(44)24-13-17-26(18-14-24)38-50-34(5,6)35(7,8)51-38/h11-18H,9-10,19-22H2,1-8H3,(H,39,43)(H,40,44)(H2,41,42,45,46,47)
• InChIKey: PNIRNBWLUPCNBR-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 170.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.42
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide?

The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide (CID 177406809) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide.

What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide?

The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide is CC1(C)OB(c2ccc(C(=O)NCCCC3(CCCNC(=O)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)C(=O)NC(=O)NC3=O)cc2)OC1(C)C.

What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide?

The InChIKey is PNIRNBWLUPCNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48B2N4O9/c1-32(2)33(3,4)49-37(48-32)25-15-11-23(12-16-25)27(43)39-21-9-19-36(29(45)41-31(47)42-30(36)46)20-10-22-40-28(44)24-13-17-26(18-14-24)38-50-34(5,6)35(7,8)51-38/h11-18H,9-10,19-22H2,1-8H3,(H,39,43)(H,40,44)(H2,41,42,45,46,47).

What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide?

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide has a molecular weight of 702.42 g/mol, XLogP of 2.36, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide is sourced from PubChem (CID 177406809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).