2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide

C38H56B2Br4N6O8 — CID 145402744

IUPAC2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OCCCNCCO1.CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OCCN(C)CCO1
InChIInChI=1S/2C19H28BBr2N3O4/c1-13(2)10-17(20-28-8-6-25(3)7-9-29-20)24-18(26)12-23-19(27)15-11-14(21)4-5-16(15)22;1-13(2)10-17(20-28-8-3-6-23-7-9-29-20)25-18(26)12-24-19(27)15-11-14(21)4-5-16(15)22/h4-5,11,13,17H,6-10,12H2,1-3H3,(H,23,27)(H,24,26);4-5,11,13,17,23H,3,6-10,12H2,1-2H3,(H,24,27)(H,25,26)/t2*17-/m00/s1
InChIKeyPXEAUJHGLAKXPQ-USPCTWCJSA-N
MW1066.14 g/mol
LogP5.00
Rot. Bonds14

About 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide

2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide (PubChem CID 145402744) has the molecular formula C38H56B2Br4N6O8 and a molecular weight of 1066.14 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
PubChem CID145402744
Molecular FormulaC38H56B2Br4N6O8
Molecular Weight1066.14 g/mol
Exact Mass1062.11
IUPAC Name2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OCCCNCCO1.CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OCCN(C)CCO1
InChIInChI=1S/2C19H28BBr2N3O4/c1-13(2)10-17(20-28-8-6-25(3)7-9-29-20)24-18(26)12-23-19(27)15-11-14(21)4-5-16(15)22;1-13(2)10-17(20-28-8-3-6-23-7-9-29-20)25-18(26)12-24-19(27)15-11-14(21)4-5-16(15)22/h4-5,11,13,17H,6-10,12H2,1-3H3,(H,23,27)(H,24,26);4-5,11,13,17,23H,3,6-10,12H2,1-2H3,(H,24,27)(H,25,26)/t2*17-/m00/s1
InChIKeyPXEAUJHGLAKXPQ-USPCTWCJSA-N
XLogP5.00
TPSA168.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.14
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide with MolForge

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Related Compounds

2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 145402645
3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402701
2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 153048772
5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide
CID 159983780
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
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
4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 145402772
2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402670
2,5-dibromo-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 114370284
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
N-[2-[[(1R)-1-[4,5-bis(ethenyl)-6-oxo-1,3,2-dioxaborinin-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-bromo-2-fluorobenzamide
CID 158795494
2,5-dibromo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 114372816

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide (CID 145402744) is 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OCCCNCCO1.CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OCCN(C)CCO1.
What is the InChIKey of 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?
The InChIKey is PXEAUJHGLAKXPQ-USPCTWCJSA-N. The full InChI is InChI=1S/2C19H28BBr2N3O4/c1-13(2)10-17(20-28-8-6-25(3)7-9-29-20)24-18(26)12-23-19(27)15-11-14(21)4-5-16(15)22;1-13(2)10-17(20-28-8-3-6-23-7-9-29-20)25-18(26)12-24-19(27)15-11-14(21)4-5-16(15)22/h4-5,11,13,17H,6-10,12H2,1-3H3,(H,23,27)(H,24,26);4-5,11,13,17,23H,3,6-10,12H2,1-2H3,(H,24,27)(H,25,26)/t2*17-/m00/s1.
What are the key properties of 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?
2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide has a molecular weight of 1066.14 g/mol, XLogP of 5.00, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 145402744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).