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

C26H31BBr2F3N3O4 — CID 145402606

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

2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 145402606) has the molecular formula C26H31BBr2F3N3O4 and a molecular weight of 677.17 g/mol. Its IUPAC name is 2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 145402606
• Molecular Formula: C26H31BBr2F3N3O4
• Molecular Weight: 677.17 g/mol
• Exact Mass: 675.07
• IUPAC Name: 2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Br)cc(C(F)(F)F)c1Br)B1OCCNCCO1
• InChI: InChI=1S/C26H31BBr2F3N3O4/c1-16(2)12-22(27-38-10-8-33-9-11-39-27)35-25(37)21(13-17-6-4-3-5-7-17)34-24(36)19-14-18(28)15-20(23(19)29)26(30,31)32/h3-7,14-16,21-22,33H,8-13H2,1-2H3,(H,34,36)(H,35,37)/t21-,22-/m0/s1
• InChIKey: YBWNWQDDLHTTGW-VXKWHMMOSA-N
• XLogP: 4.77
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.17
LogP ≤ 5	4.77
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 2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide (CID 145402606) is 2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Br)cc(C(F)(F)F)c1Br)B1OCCNCCO1.

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

The InChIKey is YBWNWQDDLHTTGW-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H31BBr2F3N3O4/c1-16(2)12-22(27-38-10-8-33-9-11-39-27)35-25(37)21(13-17-6-4-3-5-7-17)34-24(36)19-14-18(28)15-20(23(19)29)26(30,31)32/h3-7,14-16,21-22,33H,8-13H2,1-2H3,(H,34,36)(H,35,37)/t21-,22-/m0/s1.

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

2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 677.17 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 145402606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).