3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide

C19H27BBrCl2N3O4 — CID 145402753

IUPAC3-bromo-2,6-dichloro-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)c1c(Cl)ccc(Br)c1Cl)B1OCCN(C)CCO1
InChIInChI=1S/C19H27BBrCl2N3O4/c1-12(2)10-15(20-29-8-6-26(3)7-9-30-20)25-16(27)11-24-19(28)17-14(22)5-4-13(21)18(17)23/h4-5,12,15H,6-11H2,1-3H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyHRRAZUHQGIRZEK-HNNXBMFYSA-N
MW523.06 g/mol
LogP3.02
Rot. Bonds7

About 3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide

3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide (PubChem CID 145402753) has the molecular formula C19H27BBrCl2N3O4 and a molecular weight of 523.06 g/mol. Its IUPAC name is 3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
PubChem CID145402753
Molecular FormulaC19H27BBrCl2N3O4
Molecular Weight523.06 g/mol
Exact Mass521.07
IUPAC Name3-bromo-2,6-dichloro-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)c1c(Cl)ccc(Br)c1Cl)B1OCCN(C)CCO1
InChIInChI=1S/C19H27BBrCl2N3O4/c1-12(2)10-15(20-29-8-6-26(3)7-9-30-20)25-16(27)11-24-19(28)17-14(22)5-4-13(21)18(17)23/h4-5,12,15H,6-11H2,1-3H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyHRRAZUHQGIRZEK-HNNXBMFYSA-N
XLogP3.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide (CID 145402753) is 3-bromo-2,6-dichloro-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 3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-2,6-dichloro-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)c1c(Cl)ccc(Br)c1Cl)B1OCCN(C)CCO1.
What is the InChIKey of 3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?
The InChIKey is HRRAZUHQGIRZEK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27BBrCl2N3O4/c1-12(2)10-15(20-29-8-6-26(3)7-9-30-20)25-16(27)11-24-19(28)17-14(22)5-4-13(21)18(17)23/h4-5,12,15H,6-11H2,1-3H3,(H,24,28)(H,25,27)/t15-/m0/s1.
What are the key properties of 3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?
3-bromo-2,6-dichloro-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 523.06 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dichloro-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 145402753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).