(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

C26H33N3O4S — CID 54623556

IUPAC(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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O
InChIInChI=1S/C26H33N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-11-10-22(9-8-21-6-7-21)13-24(26)33-25(19)17-28(3)16-23-5-4-12-27-14-23/h4-5,10-14,19-21,25,30H,6-7,15-18H2,1-3H3/t19-,20+,25+/m0/s1
InChIKeyLSUFUYVAPQEHPK-WZOHSFFVSA-N
MW483.63 g/mol
LogP2.74
Rot. Bonds6

About (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

(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 (PubChem CID 54623556) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54623556
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name(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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O
InChIInChI=1S/C26H33N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-11-10-22(9-8-21-6-7-21)13-24(26)33-25(19)17-28(3)16-23-5-4-12-27-14-23/h4-5,10-14,19-21,25,30H,6-7,15-18H2,1-3H3/t19-,20+,25+/m0/s1
InChIKeyLSUFUYVAPQEHPK-WZOHSFFVSA-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 (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 with MolForge

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Related Compounds

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
(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
(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
(2S)-4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54620745
(2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54618465
(2R)-2-[(4S,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622913
(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
(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
(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628318
(2R)-2-[(4R,5S)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624350
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is LSUFUYVAPQEHPK-WZOHSFFVSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-11-10-22(9-8-21-6-7-21)13-24(26)33-25(19)17-28(3)16-23-5-4-12-27-14-23/h4-5,10-14,19-21,25,30H,6-7,15-18H2,1-3H3/t19-,20+,25+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 54623556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).