(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C26H38N2O4S — CID 54621212

IUPAC(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)CC1CC1
InChIInChI=1S/C26H38N2O4S/c1-19-15-28(20(2)18-29)33(30,31)26-13-12-22(9-8-21-6-4-5-7-21)14-24(26)32-25(19)17-27(3)16-23-10-11-23/h12-14,19-21,23,25,29H,4-7,10-11,15-18H2,1-3H3/t19-,20-,25-/m0/s1
InChIKeyJFMMRGFXAOTUBW-RLSLOFABSA-N
MW474.67 g/mol
LogP3.34
Rot. Bonds6

About (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54621212) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54621212
Molecular FormulaC26H38N2O4S
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Name(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)CC1CC1
InChIInChI=1S/C26H38N2O4S/c1-19-15-28(20(2)18-29)33(30,31)26-13-12-22(9-8-21-6-4-5-7-21)14-24(26)32-25(19)17-27(3)16-23-10-11-23/h12-14,19-21,23,25,29H,4-7,10-11,15-18H2,1-3H3/t19-,20-,25-/m0/s1
InChIKeyJFMMRGFXAOTUBW-RLSLOFABSA-N
XLogP3.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol with MolForge

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Related Compounds

(2S)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54630893
(2S)-2-[(4R,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54631028
(2S)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54631030
(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624815
(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54627861
N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54621285
(2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622581
(2R)-2-[(4R,5S)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621320
(2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54630955
N-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628706
N-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54624180
4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol
CID 54628672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54621212) is (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)CC1CC1.
What is the InChIKey of (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is JFMMRGFXAOTUBW-RLSLOFABSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-19-15-28(20(2)18-29)33(30,31)26-13-12-22(9-8-21-6-4-5-7-21)14-24(26)32-25(19)17-27(3)16-23-10-11-23/h12-14,19-21,23,25,29H,4-7,10-11,15-18H2,1-3H3/t19-,20-,25-/m0/s1.
What are the key properties of (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 474.67 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54621212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).