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

C26H36N2O4S — CID 54623896

IUPAC(2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C26H36N2O4S/c1-18-5-9-22(10-6-18)23-11-12-26-24(13-23)32-25(16-27(4)15-21-7-8-21)19(2)14-28(20(3)17-29)33(26,30)31/h5-6,9-13,19-21,25,29H,7-8,14-17H2,1-4H3/t19-,20+,25-/m1/s1
InChIKeyQPTYATRKOYLKCJ-OHUGHZGNSA-N
MW472.65 g/mol
LogP3.77
Rot. Bonds7

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

(2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54623896) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54623896
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name(2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C26H36N2O4S/c1-18-5-9-22(10-6-18)23-11-12-26-24(13-23)32-25(16-27(4)15-21-7-8-21)19(2)14-28(20(3)17-29)33(26,30)31/h5-6,9-13,19-21,25,29H,7-8,14-17H2,1-4H3/t19-,20+,25-/m1/s1
InChIKeyQPTYATRKOYLKCJ-OHUGHZGNSA-N
XLogP3.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628571
(2R)-2-[(4S,5S)-4-methyl-8-(4-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622572
2-cyclopropyl-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54618266
(2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54631168
N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628634
(2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628988
(2S)-2-[(4S,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624869
(2S)-2-[(4S,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619749
(2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54630886
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
CID 54623841
(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
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54628944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54623896) is (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1.
What is the InChIKey of (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is QPTYATRKOYLKCJ-OHUGHZGNSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-18-5-9-22(10-6-18)23-11-12-26-24(13-23)32-25(16-27(4)15-21-7-8-21)19(2)14-28(20(3)17-29)33(26,30)31/h5-6,9-13,19-21,25,29H,7-8,14-17H2,1-4H3/t19-,20+,25-/m1/s1.
What are the key properties of (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 472.65 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54623896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).