N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide

C21H25NO6 — CID 130409100

IUPACN-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C21H25NO6/c1-22-21(27)15-4-2-3-14(10-15)13-7-5-12(6-8-13)9-16-18(24)20(26)19(25)17(11-23)28-16/h2-8,10,16-20,23-26H,9,11H2,1H3,(H,22,27)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyRKQVRIYAHYCSNR-LASHMREHSA-N
MW387.43 g/mol
LogP0.10
Rot. Bonds5

About N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide

N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide (PubChem CID 130409100) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
PubChem CID130409100
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC NameN-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C21H25NO6/c1-22-21(27)15-4-2-3-14(10-15)13-7-5-12(6-8-13)9-16-18(24)20(26)19(25)17(11-23)28-16/h2-8,10,16-20,23-26H,9,11H2,1H3,(H,22,27)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyRKQVRIYAHYCSNR-LASHMREHSA-N
XLogP0.10
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide
CID 165416413
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 130408860
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2H-isoquinolin-1-one
CID 130408992
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
CID 130409041
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130409082
3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130408951
N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
CID 130409032
3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
CID 130408883
N-[3-benzamido-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]benzamide
CID 70689006
4-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101902449
N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
CID 71099229
3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
CID 71099235

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
The IUPAC name of N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide (CID 130409100) is N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide.
What is the SMILES notation for N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
The canonical SMILES for N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide is CNC(=O)c1cccc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
The InChIKey is RKQVRIYAHYCSNR-LASHMREHSA-N. The full InChI is InChI=1S/C21H25NO6/c1-22-21(27)15-4-2-3-14(10-15)13-7-5-12(6-8-13)9-16-18(24)20(26)19(25)17(11-23)28-16/h2-8,10,16-20,23-26H,9,11H2,1H3,(H,22,27)/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide has a molecular weight of 387.43 g/mol, XLogP of 0.10, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 130409100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).