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

C24H32N2O6S — CID 54626294

IUPACN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
SMILESCOc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C24H32N2O6S/c1-16-13-26(17(2)15-27)33(29,30)24-11-8-20(19-6-9-21(31-5)10-7-19)12-22(24)32-23(16)14-25(4)18(3)28/h6-12,16-17,23,27H,13-15H2,1-5H3/t16-,17+,23+/m1/s1
InChIKeyYVHLBRHYQCCGNE-DGGJZMOXSA-N
MW476.60 g/mol
LogP2.61
Rot. Bonds6

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

N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide (PubChem CID 54626294) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
PubChem CID54626294
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC NameN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
SMILESCOc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C24H32N2O6S/c1-16-13-26(17(2)15-27)33(29,30)24-11-8-20(19-6-9-21(31-5)10-7-19)12-22(24)32-23(16)14-25(4)18(3)28/h6-12,16-17,23,27H,13-15H2,1-5H3/t16-,17+,23+/m1/s1
InChIKeyYVHLBRHYQCCGNE-DGGJZMOXSA-N
XLogP2.61
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622732
N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54627058
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54623122
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54623117
N-[[(4S,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]-N-methylacetamide
CID 46904219
(2S)-2-[(4S,5R)-8-(4-methoxyphenyl)-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 73456650
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54626863
(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625040
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54629352
3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
CID 54618514
N-[[(4R,5R)-8-(4-fluorophenyl)-2-[(2S)-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 54627046
N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54624027

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide (CID 54626294) is N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide is COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1.
What is the InChIKey of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide?
The InChIKey is YVHLBRHYQCCGNE-DGGJZMOXSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-16-13-26(17(2)15-27)33(29,30)24-11-8-20(19-6-9-21(31-5)10-7-19)12-22(24)32-23(16)14-25(4)18(3)28/h6-12,16-17,23,27H,13-15H2,1-5H3/t16-,17+,23+/m1/s1.
What are the key properties of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide?
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide has a molecular weight of 476.60 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 54626294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).