2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid

C37H53N2O14PS2 — CID 162067941

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid
SMILESCOS(=O)(=O)CCN(Cc1c(C)c(CN(CCS(=O)(=O)O)C(CO)(CO)CO)c(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)C(CO)(CO)CO
InChIInChI=1S/C37H53N2O14PS2/c1-27-32(19-38(15-17-55(48,49)50)36(21-40,22-41)23-42)28(2)34(35(46)54(47,30-11-7-5-8-12-30)31-13-9-6-10-14-31)29(3)33(27)20-39(16-18-56(51,52)53-4)37(24-43,25-44)26-45/h5-14,40-45H,15-26H2,1-4H3,(H,48,49,50)
InChIKeyJNAWUGVICLWGIG-UHFFFAOYSA-N
MW844.94 g/mol
LogP-0.33
Rot. Bonds23

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid (PubChem CID 162067941) has the molecular formula C37H53N2O14PS2 and a molecular weight of 844.94 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid
PubChem CID162067941
Molecular FormulaC37H53N2O14PS2
Molecular Weight844.94 g/mol
Exact Mass844.27
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid
SMILESCOS(=O)(=O)CCN(Cc1c(C)c(CN(CCS(=O)(=O)O)C(CO)(CO)CO)c(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)C(CO)(CO)CO
InChIInChI=1S/C37H53N2O14PS2/c1-27-32(19-38(15-17-55(48,49)50)36(21-40,22-41)23-42)28(2)34(35(46)54(47,30-11-7-5-8-12-30)31-13-9-6-10-14-31)29(3)33(27)20-39(16-18-56(51,52)53-4)37(24-43,25-44)26-45/h5-14,40-45H,15-26H2,1-4H3,(H,48,49,50)
InChIKeyJNAWUGVICLWGIG-UHFFFAOYSA-N
XLogP-0.33
TPSA259.74 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 5-0.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid (CID 162067941) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid is COS(=O)(=O)CCN(Cc1c(C)c(CN(CCS(=O)(=O)O)C(CO)(CO)CO)c(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)C(CO)(CO)CO.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid?
The InChIKey is JNAWUGVICLWGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N2O14PS2/c1-27-32(19-38(15-17-55(48,49)50)36(21-40,22-41)23-42)28(2)34(35(46)54(47,30-11-7-5-8-12-30)31-13-9-6-10-14-31)29(3)33(27)20-39(16-18-56(51,52)53-4)37(24-43,25-44)26-45/h5-14,40-45H,15-26H2,1-4H3,(H,48,49,50).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid has a molecular weight of 844.94 g/mol, XLogP of -0.33, 23 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-[[3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-methoxysulfonylethyl)amino]methyl]-5-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl]methyl]amino]ethanesulfonic acid is sourced from PubChem (CID 162067941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).