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

C28H36N2O6S — CID 46903431

IUPAC(2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C28H36N2O6S/c1-5-6-7-8-22-10-12-28-26(13-22)36-27(20(2)15-30(21(3)18-31)37(28,32)33)17-29(4)16-23-9-11-24-25(14-23)35-19-34-24/h9-14,20-21,27,31H,5-6,15-19H2,1-4H3/t20-,21+,27+/m1/s1
InChIKeyZBCREHINDTUCBX-BUEREQSYSA-N
MW528.67 g/mol
LogP3.47
Rot. Bonds7

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

(2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 46903431) has the molecular formula C28H36N2O6S and a molecular weight of 528.67 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID46903431
Molecular FormulaC28H36N2O6S
Molecular Weight528.67 g/mol
Exact Mass528.23
IUPAC Name(2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C28H36N2O6S/c1-5-6-7-8-22-10-12-28-26(13-22)36-27(20(2)15-30(21(3)18-31)37(28,32)33)17-29(4)16-23-9-11-24-25(14-23)35-19-34-24/h9-14,20-21,27,31H,5-6,15-19H2,1-4H3/t20-,21+,27+/m1/s1
InChIKeyZBCREHINDTUCBX-BUEREQSYSA-N
XLogP3.47
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 46903431) is (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O.
What is the InChIKey of (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is ZBCREHINDTUCBX-BUEREQSYSA-N. The full InChI is InChI=1S/C28H36N2O6S/c1-5-6-7-8-22-10-12-28-26(13-22)36-27(20(2)15-30(21(3)18-31)37(28,32)33)17-29(4)16-23-9-11-24-25(14-23)35-19-34-24/h9-14,20-21,27,31H,5-6,15-19H2,1-4H3/t20-,21+,27+/m1/s1.
What are the key properties of (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 528.67 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 46903431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).