4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol

C26H40N2O5S — CID 54628672

IUPAC4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)CC1CCCC1
InChIInChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(31,32)25-11-10-21(12-13-26(3,4)30)14-23(25)33-24(19)17-27(5)16-22-8-6-7-9-22/h10-11,14,19-20,22,24,29-30H,6-9,15-18H2,1-5H3/t19-,20-,24+/m1/s1
InChIKeyABVNQTLZZFSGPC-REHUZNOOSA-N
MW492.68 g/mol
LogP2.70
Rot. Bonds6

About 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol

4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol (PubChem CID 54628672) has the molecular formula C26H40N2O5S and a molecular weight of 492.68 g/mol. Its IUPAC name is 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol
PubChem CID54628672
Molecular FormulaC26H40N2O5S
Molecular Weight492.68 g/mol
Exact Mass492.27
IUPAC Name4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)CC1CCCC1
InChIInChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(31,32)25-11-10-21(12-13-26(3,4)30)14-23(25)33-24(19)17-27(5)16-22-8-6-7-9-22/h10-11,14,19-20,22,24,29-30H,6-9,15-18H2,1-5H3/t19-,20-,24+/m1/s1
InChIKeyABVNQTLZZFSGPC-REHUZNOOSA-N
XLogP2.70
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol
CID 54623002
(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621212
N-[[(4S,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54629138
N-[[(4R,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54629143
N-[[(4S,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54629141
(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
2-cyclopropyl-N-[[(4R,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54621952
N-[[(4S,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
CID 54620594
N-[[(4R,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628800
(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
(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
2-(dimethylamino)-N-[[(4R,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54623204

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol (CID 54628672) is 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol is C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)CC1CCCC1.
What is the InChIKey of 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is ABVNQTLZZFSGPC-REHUZNOOSA-N. The full InChI is InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(31,32)25-11-10-21(12-13-26(3,4)30)14-23(25)33-24(19)17-27(5)16-22-8-6-7-9-22/h10-11,14,19-20,22,24,29-30H,6-9,15-18H2,1-5H3/t19-,20-,24+/m1/s1.
What are the key properties of 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol?
4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 492.68 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 54628672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).