2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide

C27H35BCl2N2O5 — CID 174052256

About 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide

2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide (PubChem CID 174052256) has the molecular formula C27H35BCl2N2O5 and a molecular weight of 549.30 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
• PubChem CID: 174052256
• Molecular Formula: C27H35BCl2N2O5
• Molecular Weight: 549.30 g/mol
• Exact Mass: 548.20
• IUPAC Name: 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
• SMILES: COCC(NC(=O)c1cc(Cl)ccc1Cl)C(=O)NC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C27H35BCl2N2O5/c1-26(2)27(3,4)37-28(36-26)23(13-9-12-18-10-7-6-8-11-18)32-25(34)22(17-35-5)31-24(33)20-16-19(29)14-15-21(20)30/h6-8,10-11,14-16,22-23H,9,12-13,17H2,1-5H3,(H,31,33)(H,32,34)
• InChIKey: DWLLJGPETWURBI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.30
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide?

The IUPAC name of 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide (CID 174052256) is 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide is COCC(NC(=O)c1cc(Cl)ccc1Cl)C(=O)NC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide?

The InChIKey is DWLLJGPETWURBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BCl2N2O5/c1-26(2)27(3,4)37-28(36-26)23(13-9-12-18-10-7-6-8-11-18)32-25(34)22(17-35-5)31-24(33)20-16-19(29)14-15-21(20)30/h6-8,10-11,14-16,22-23H,9,12-13,17H2,1-5H3,(H,31,33)(H,32,34).

What are the key properties of 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide?

2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide has a molecular weight of 549.30 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 174052256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).