N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide

C18H27BrN2O6S — CID 46904221

IUPACN-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C
InChIInChI=1S/C18H27BrN2O6S/c1-12-8-21(13(2)10-22)28(24,25)17-6-5-14(19)7-15(17)27-16(12)9-20(3)18(23)11-26-4/h5-7,12-13,16,22H,8-11H2,1-4H3/t12-,13-,16-/m1/s1
InChIKeyOMUONMSMYMIZMO-XJKCOSOUSA-N
MW479.39 g/mol
LogP1.32
Rot. Bonds6

About N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide

N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide (PubChem CID 46904221) has the molecular formula C18H27BrN2O6S and a molecular weight of 479.39 g/mol. Its IUPAC name is N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
PubChem CID46904221
Molecular FormulaC18H27BrN2O6S
Molecular Weight479.39 g/mol
Exact Mass478.08
IUPAC NameN-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C
InChIInChI=1S/C18H27BrN2O6S/c1-12-8-21(13(2)10-22)28(24,25)17-6-5-14(19)7-15(17)27-16(12)9-20(3)18(23)11-26-4/h5-7,12-13,16,22H,8-11H2,1-4H3/t12-,13-,16-/m1/s1
InChIKeyOMUONMSMYMIZMO-XJKCOSOUSA-N
XLogP1.32
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide (CID 46904221) is N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C.
What is the InChIKey of N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide?
The InChIKey is OMUONMSMYMIZMO-XJKCOSOUSA-N. The full InChI is InChI=1S/C18H27BrN2O6S/c1-12-8-21(13(2)10-22)28(24,25)17-6-5-14(19)7-15(17)27-16(12)9-20(3)18(23)11-26-4/h5-7,12-13,16,22H,8-11H2,1-4H3/t12-,13-,16-/m1/s1.
What are the key properties of N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide?
N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide has a molecular weight of 479.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 46904221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).