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

C26H33N3O4S — CID 54621432

IUPAC(2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]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#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccn1
InChIInChI=1S/C26H33N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(10-9-21-7-8-21)14-24(26)33-25(19)17-28(3)16-23-6-4-5-13-27-23/h4-6,11-14,19-21,25,30H,7-8,15-18H2,1-3H3/t19-,20+,25+/m1/s1
InChIKeyLBPMIICUTGGRBI-RNHFSVANSA-N
MW483.63 g/mol
LogP2.74
Rot. Bonds6

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

(2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54621432) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54621432
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name(2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]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#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccn1
InChIInChI=1S/C26H33N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(10-9-21-7-8-21)14-24(26)33-25(19)17-28(3)16-23-6-4-5-13-27-23/h4-6,11-14,19-21,25,30H,7-8,15-18H2,1-3H3/t19-,20+,25+/m1/s1
InChIKeyLBPMIICUTGGRBI-RNHFSVANSA-N
XLogP2.74
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54622504
(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625696
(2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621016
(2S)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 46904127
(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-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 54623556
2-[(4R,5R)-8-(2-cyclopropylethynyl)-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 90092717
N-[[(4S,5S)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54621720
(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620223
(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
(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
(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629847
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54621432) is (2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]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-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]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#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccn1.
What is the InChIKey of (2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is LBPMIICUTGGRBI-RNHFSVANSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(10-9-21-7-8-21)14-24(26)33-25(19)17-28(3)16-23-6-4-5-13-27-23/h4-6,11-14,19-21,25,30H,7-8,15-18H2,1-3H3/t19-,20+,25+/m1/s1.
What are the key properties of (2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 483.63 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54621432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).