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

C21H25NO7 — CID 130409041

IUPAC3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc([C@@H](O)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C21H25NO7/c1-22-21(28)14-4-2-3-13(9-14)11-5-7-12(8-6-11)16(24)20-19(27)18(26)17(25)15(10-23)29-20/h2-9,15-20,23-27H,10H2,1H3,(H,22,28)/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKOOGCRKRQNOZBW-QONVVCGCSA-N
MW403.43 g/mol
LogP-0.41
Rot. Bonds5

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

3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide (PubChem CID 130409041) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
PubChem CID130409041
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc([C@@H](O)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C21H25NO7/c1-22-21(28)14-4-2-3-13(9-14)11-5-7-12(8-6-11)16(24)20-19(27)18(26)17(25)15(10-23)29-20/h2-9,15-20,23-27H,10H2,1H3,(H,22,28)/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKOOGCRKRQNOZBW-QONVVCGCSA-N
XLogP-0.41
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

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]-3-methylphenyl]-N-methylbenzamide
CID 130409082
N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
CID 130409100
4-tert-butyl-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 127116223
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
Nsc319014
CID 330421
N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-2,3-dimethylbenzamide
CID 51941954
4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide
CID 177373618
(2,2-dimethylmorpholin-4-yl)-[3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]methanone
CID 126444086

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide (CID 130409041) is 3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc([C@@H](O)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of 3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide?
The InChIKey is KOOGCRKRQNOZBW-QONVVCGCSA-N. The full InChI is InChI=1S/C21H25NO7/c1-22-21(28)14-4-2-3-13(9-14)11-5-7-12(8-6-11)16(24)20-19(27)18(26)17(25)15(10-23)29-20/h2-9,15-20,23-27H,10H2,1H3,(H,22,28)/t15-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of 3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide?
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide has a molecular weight of 403.43 g/mol, XLogP of -0.41, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 130409041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).