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

C27H37N3O4S — CID 54625603

IUPAC(2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C27H37N3O4S/c1-20(2)7-6-8-23-9-10-27-25(15-23)34-26(18-29(5)17-24-11-13-28-14-12-24)21(3)16-30(22(4)19-31)35(27,32)33/h9-15,20-22,26,31H,7,16-19H2,1-5H3/t21-,22+,26-/m1/s1
InChIKeyXEPXJXDZZKWJNH-TVZXLZGTSA-N
MW499.68 g/mol
LogP3.38
Rot. Bonds7

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

(2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54625603) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is (2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-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,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54625603
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name(2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C27H37N3O4S/c1-20(2)7-6-8-23-9-10-27-25(15-23)34-26(18-29(5)17-24-11-13-28-14-12-24)21(3)16-30(22(4)19-31)35(27,32)33/h9-15,20-22,26,31H,7,16-19H2,1-5H3/t21-,22+,26-/m1/s1
InChIKeyXEPXJXDZZKWJNH-TVZXLZGTSA-N
XLogP3.38
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-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

(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,5R)-5-[[(4-fluorophenyl)methyl-methylamino]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 54630997
(2R)-4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54623412
(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
(2S)-2-[(4S,5S)-5-[[(2-fluorophenyl)methyl-methylamino]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 54631195
(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-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54627950
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623288
(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623293
(2R)-2-[(4S,5S)-4-methyl-5-[[methyl(pyridin-4-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 54623801
(2R)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626052
(2R)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-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,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54625603) is (2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-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,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-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,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O.
What is the InChIKey of (2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is XEPXJXDZZKWJNH-TVZXLZGTSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-20(2)7-6-8-23-9-10-27-25(15-23)34-26(18-29(5)17-24-11-13-28-14-12-24)21(3)16-30(22(4)19-31)35(27,32)33/h9-15,20-22,26,31H,7,16-19H2,1-5H3/t21-,22+,26-/m1/s1.
What are the key properties of (2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 499.68 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5S)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54625603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).