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

C27H36BClN2O5 — CID 174051067

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

3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide (PubChem CID 174051067) has the molecular formula C27H36BClN2O5 and a molecular weight of 514.86 g/mol. Its IUPAC name is 3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
• PubChem CID: 174051067
• Molecular Formula: C27H36BClN2O5
• Molecular Weight: 514.86 g/mol
• Exact Mass: 514.24
• IUPAC Name: 3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
• SMILES: COCC(NC(=O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C27H36BClN2O5/c1-26(2)27(3,4)36-28(35-26)23(16-9-13-19-11-7-6-8-12-19)31-25(33)22(18-34-5)30-24(32)20-14-10-15-21(29)17-20/h6-8,10-12,14-15,17,22-23H,9,13,16,18H2,1-5H3,(H,30,32)(H,31,33)/t22?,23-/m0/s1
• InChIKey: JFCSSEAFAGVJEN-WCSIJFPASA-N
• XLogP: 4.22
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.86
LogP ≤ 5	4.22
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 3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide (CID 174051067) is 3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-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 3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide is COCC(NC(=O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is JFCSSEAFAGVJEN-WCSIJFPASA-N. The full InChI is InChI=1S/C27H36BClN2O5/c1-26(2)27(3,4)36-28(35-26)23(16-9-13-19-11-7-6-8-12-19)31-25(33)22(18-34-5)30-24(32)20-14-10-15-21(29)17-20/h6-8,10-12,14-15,17,22-23H,9,13,16,18H2,1-5H3,(H,30,32)(H,31,33)/t22?,23-/m0/s1.

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

3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-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 514.86 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-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 174051067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).