2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C25H32BBrClN3O4 — CID 145402729

About 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 145402729) has the molecular formula C25H32BBrClN3O4 and a molecular weight of 564.72 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 145402729
• Molecular Formula: C25H32BBrClN3O4
• Molecular Weight: 564.72 g/mol
• Exact Mass: 563.14
• IUPAC Name: 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Br)B1OCCNCCO1
• InChI: InChI=1S/C25H32BBrClN3O4/c1-17(2)14-23(26-34-12-10-29-11-13-35-26)31-25(33)22(15-18-6-4-3-5-7-18)30-24(32)20-16-19(28)8-9-21(20)27/h3-9,16-17,22-23,29H,10-15H2,1-2H3,(H,30,32)(H,31,33)/t22-,23-/m0/s1
• InChIKey: SNNYEQGSYUWRBB-GOTSBHOMSA-N
• XLogP: 3.64
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
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-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 145402729) is 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Br)B1OCCNCCO1.

What is the InChIKey of 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is SNNYEQGSYUWRBB-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H32BBrClN3O4/c1-17(2)14-23(26-34-12-10-29-11-13-35-26)31-25(33)22(15-18-6-4-3-5-7-18)30-24(32)20-16-19(28)8-9-21(20)27/h3-9,16-17,22-23,29H,10-15H2,1-2H3,(H,30,32)(H,31,33)/t22-,23-/m0/s1.

What are the key properties of 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 564.72 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 145402729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).