3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide

C22H26N2O7 — CID 142590135

IUPAC3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1
InChIInChI=1S/C22H26N2O7/c1-12(26)24-18-20(28)19(27)17(11-25)31-22(18)30-16-9-4-3-8-15(16)13-6-5-7-14(10-13)21(29)23-2/h3-10,17-20,22,25,27-28H,11H2,1-2H3,(H,23,29)(H,24,26)/t17-,18-,19+,20-,22-/m1/s1
InChIKeyKLFNKFZNXZTLKD-OUUKCGNVSA-N
MW430.46 g/mol
LogP0.04
Rot. Bonds6

About 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide

3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide (PubChem CID 142590135) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
PubChem CID142590135
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1
InChIInChI=1S/C22H26N2O7/c1-12(26)24-18-20(28)19(27)17(11-25)31-22(18)30-16-9-4-3-8-15(16)13-6-5-7-14(10-13)21(29)23-2/h3-10,17-20,22,25,27-28H,11H2,1-2H3,(H,23,29)(H,24,26)/t17-,18-,19+,20-,22-/m1/s1
InChIKeyKLFNKFZNXZTLKD-OUUKCGNVSA-N
XLogP0.04
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide (CID 142590135) is 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1.
What is the InChIKey of 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The InChIKey is KLFNKFZNXZTLKD-OUUKCGNVSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-12(26)24-18-20(28)19(27)17(11-25)31-22(18)30-16-9-4-3-8-15(16)13-6-5-7-14(10-13)21(29)23-2/h3-10,17-20,22,25,27-28H,11H2,1-2H3,(H,23,29)(H,24,26)/t17-,18-,19+,20-,22-/m1/s1.
What are the key properties of 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide has a molecular weight of 430.46 g/mol, XLogP of 0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 142590135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).