[2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate

C23H28N2O8S — CID 44725237

IUPAC[2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate
SMILESCO[C@@H]1O[C@H](C(CNC(=O)c2ccccc2)OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C23H28N2O8S/c1-30-20-18(25-22(27)16-12-8-5-9-13-16)23(31-2)32-19(20)17(33-34(3,28)29)14-24-21(26)15-10-6-4-7-11-15/h4-13,17-20,23H,14H2,1-3H3,(H,24,26)(H,25,27)/t17?,18-,19-,20-,23-/m1/s1
InChIKeyPFNZAXDUNVOOLI-VMBZSWGWSA-N
MW492.55 g/mol
LogP0.95
Rot. Bonds10

About [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate

[2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate (PubChem CID 44725237) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate
PubChem CID44725237
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name[2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate
SMILESCO[C@@H]1O[C@H](C(CNC(=O)c2ccccc2)OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C23H28N2O8S/c1-30-20-18(25-22(27)16-12-8-5-9-13-16)23(31-2)32-19(20)17(33-34(3,28)29)14-24-21(26)15-10-6-4-7-11-15/h4-13,17-20,23H,14H2,1-3H3,(H,24,26)(H,25,27)/t17?,18-,19-,20-,23-/m1/s1
InChIKeyPFNZAXDUNVOOLI-VMBZSWGWSA-N
XLogP0.95
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate
CID 45050158
N-[(2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)-2,4-dimethoxyoxolan-3-yl]benzamide
CID 51055941
[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 3455692
[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 45050103
[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
CID 92840871
[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
CID 51055912
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
CID 4264128
[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
CID 98535617
N-[(8aS)-6,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxazin-7-yl]benzamide
CID 45050154
[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
CID 7761469
[(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98548450

Frequently Asked Questions

What is the IUPAC name of [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate?
The IUPAC name of [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate (CID 44725237) is [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate is CO[C@@H]1O[C@H](C(CNC(=O)c2ccccc2)OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate?
The InChIKey is PFNZAXDUNVOOLI-VMBZSWGWSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-30-20-18(25-22(27)16-12-8-5-9-13-16)23(31-2)32-19(20)17(33-34(3,28)29)14-24-21(26)15-10-6-4-7-11-15/h4-13,17-20,23H,14H2,1-3H3,(H,24,26)(H,25,27)/t17?,18-,19-,20-,23-/m1/s1.
What are the key properties of [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate?
[2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate has a molecular weight of 492.55 g/mol, XLogP of 0.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 44725237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).