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

C28H38BBr2N3O5 — CID 145402807

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

2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 145402807) has the molecular formula C28H38BBr2N3O5 and a molecular weight of 667.25 g/mol. Its IUPAC name is 2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 145402807
• Molecular Formula: C28H38BBr2N3O5
• Molecular Weight: 667.25 g/mol
• Exact Mass: 665.13
• IUPAC Name: 2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-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(Cc1ccccc1)NC(=O)c1cc(Br)ccc1Br)B1OCCN(CCCO)CCO1
• InChI: InChI=1S/C28H38BBr2N3O5/c1-20(2)17-26(29-38-15-12-34(11-6-14-35)13-16-39-29)33-28(37)25(18-21-7-4-3-5-8-21)32-27(36)23-19-22(30)9-10-24(23)31/h3-5,7-10,19-20,25-26,35H,6,11-18H2,1-2H3,(H,32,36)(H,33,37)/t25?,26-/m0/s1
• InChIKey: PAXGOMNLHQHZBX-AMVUTOCUSA-N
• XLogP: 3.84
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.25
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 145402807) is 2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

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

The canonical SMILES for 2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-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(Cc1ccccc1)NC(=O)c1cc(Br)ccc1Br)B1OCCN(CCCO)CCO1.

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

The InChIKey is PAXGOMNLHQHZBX-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H38BBr2N3O5/c1-20(2)17-26(29-38-15-12-34(11-6-14-35)13-16-39-29)33-28(37)25(18-21-7-4-3-5-8-21)32-27(36)23-19-22(30)9-10-24(23)31/h3-5,7-10,19-20,25-26,35H,6,11-18H2,1-2H3,(H,32,36)(H,33,37)/t25?,26-/m0/s1.

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

2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 667.25 g/mol, XLogP of 3.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 145402807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).