[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate

C22H26N2O8S — CID 51055912

IUPAC[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
SMILESCO[C@@H]1O[C@H](COS(C)(=O)=O)[C@H](O)[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O8S/c1-30-22-18(24-21(27)15-11-7-4-8-12-15)17(23-20(26)14-9-5-3-6-10-14)19(25)16(32-22)13-31-33(2,28)29/h3-12,16-19,22,25H,13H2,1-2H3,(H,23,26)(H,24,27)/t16-,17-,18-,19+,22-/m1/s1
InChIKeyLPASSRWGVYGPAQ-FHRFECMSSA-N
MW478.52 g/mol
LogP0.29
Rot. Bonds8

About [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate

[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate (PubChem CID 51055912) has the molecular formula C22H26N2O8S and a molecular weight of 478.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
PubChem CID51055912
Molecular FormulaC22H26N2O8S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Name[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
SMILESCO[C@@H]1O[C@H](COS(C)(=O)=O)[C@H](O)[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O8S/c1-30-22-18(24-21(27)15-11-7-4-8-12-15)17(23-20(26)14-9-5-3-6-10-14)19(25)16(32-22)13-31-33(2,28)29/h3-12,16-19,22,25H,13H2,1-2H3,(H,23,26)(H,24,27)/t16-,17-,18-,19+,22-/m1/s1
InChIKeyLPASSRWGVYGPAQ-FHRFECMSSA-N
XLogP0.29
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate with MolForge

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Related Compounds

N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 3455692
[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
CID 92840871
[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 45050103
[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
CID 7761469
[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122315
[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate
CID 98172534
[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
CID 4264128
[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate
CID 45050158
[2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate
CID 44725237
N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide
CID 67974602
N-[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]benzamide
CID 102009264

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate (CID 51055912) is [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate is CO[C@@H]1O[C@H](COS(C)(=O)=O)[C@H](O)[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate?
The InChIKey is LPASSRWGVYGPAQ-FHRFECMSSA-N. The full InChI is InChI=1S/C22H26N2O8S/c1-30-22-18(24-21(27)15-11-7-4-8-12-15)17(23-20(26)14-9-5-3-6-10-14)19(25)16(32-22)13-31-33(2,28)29/h3-12,16-19,22,25H,13H2,1-2H3,(H,23,26)(H,24,27)/t16-,17-,18-,19+,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate?
[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate has a molecular weight of 478.52 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 51055912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).