3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C26H33BBrClFN3O4 — CID 145402764

About 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 145402764) has the molecular formula C26H33BBrClFN3O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 145402764
• Molecular Formula: C26H33BBrClFN3O4
• Molecular Weight: 596.73 g/mol
• Exact Mass: 595.14
• IUPAC Name: 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)ccc(Br)c1F)B1OCCN(C)CCO1
• InChI: InChI=1S/C26H33BBrClFN3O4/c1-17(2)15-22(27-36-13-11-33(3)12-14-37-27)32-25(34)21(16-18-7-5-4-6-8-18)31-26(35)23-20(29)10-9-19(28)24(23)30/h4-10,17,21-22H,11-16H2,1-3H3,(H,31,35)(H,32,34)/t21-,22-/m0/s1
• InChIKey: FRCFGEJZFYKRTQ-VXKWHMMOSA-N
• XLogP: 4.12
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 145402764) is 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)ccc(Br)c1F)B1OCCN(C)CCO1.

What is the InChIKey of 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is FRCFGEJZFYKRTQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H33BBrClFN3O4/c1-17(2)15-22(27-36-13-11-33(3)12-14-37-27)32-25(34)21(16-18-7-5-4-6-8-18)31-26(35)23-20(29)10-9-19(28)24(23)30/h4-10,17,21-22H,11-16H2,1-3H3,(H,31,35)(H,32,34)/t21-,22-/m0/s1.

What are the key properties of 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 596.73 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 145402764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).