(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

C25H34N4O4S — CID 54621984

IUPAC(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
SMILESCC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C25H34N4O4S/c1-18(2)6-7-21-8-9-25-23(10-21)33-24(15-28(5)14-22-11-26-17-27-12-22)19(3)13-29(20(4)16-30)34(25,31)32/h8-12,17-20,24,30H,13-16H2,1-5H3/t19-,20-,24+/m1/s1
InChIKeyIIWCZEZFLXJLAP-REHUZNOOSA-N
MW486.64 g/mol
LogP2.38
Rot. Bonds6

About (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

(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 (PubChem CID 54621984) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54621984
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name(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
SMILESCC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C25H34N4O4S/c1-18(2)6-7-21-8-9-25-23(10-21)33-24(15-28(5)14-22-11-26-17-27-12-22)19(3)13-29(20(4)16-30)34(25,31)32/h8-12,17-20,24,30H,13-16H2,1-5H3/t19-,20-,24+/m1/s1
InChIKeyIIWCZEZFLXJLAP-REHUZNOOSA-N
XLogP2.38
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R)-4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54630394
(2S)-4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54630396
(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
(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-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-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 54627675
(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)-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
(2S)-2-[(4R,5R)-4-methyl-8-(3-methylbut-1-ynyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629966
(2R)-2-[(4S,5S)-4-methyl-5-[[methyl(pyrimidin-5-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 54620367
(2S)-2-[(4R,5R)-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629469
(2R)-2-[(4S,5S)-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625687
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O.
What is the InChIKey of (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?
The InChIKey is IIWCZEZFLXJLAP-REHUZNOOSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-18(2)6-7-21-8-9-25-23(10-21)33-24(15-28(5)14-22-11-26-17-27-12-22)19(3)13-29(20(4)16-30)34(25,31)32/h8-12,17-20,24,30H,13-16H2,1-5H3/t19-,20-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.64 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54621984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).