1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide

C22H26N2O8 — CID 46838771

IUPAC1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C22H26N2O8/c1-23-20(29)13-7-12(8-14(9-13)21(30)24-2)11-3-5-15(6-4-11)31-22-19(28)18(27)17(26)16(10-25)32-22/h3-9,16-19,22,25-28H,10H2,1-2H3,(H,23,29)(H,24,30)/t16-,17-,18+,19+,22+/m1/s1
InChIKeyLXBYJBZXTMNPQY-FNIAAEIWSA-N
MW446.46 g/mol
LogP-0.75
Rot. Bonds6

About 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide

1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide (PubChem CID 46838771) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
PubChem CID46838771
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C22H26N2O8/c1-23-20(29)13-7-12(8-14(9-13)21(30)24-2)11-3-5-15(6-4-11)31-22-19(28)18(27)17(26)16(10-25)32-22/h3-9,16-19,22,25-28H,10H2,1-2H3,(H,23,29)(H,24,30)/t16-,17-,18+,19+,22+/m1/s1
InChIKeyLXBYJBZXTMNPQY-FNIAAEIWSA-N
XLogP-0.75
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

5-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-3-Methyl-Phenyl]-~{n}1,~{n}3-Dimethyl-Benzene-1,3-Dicarboxamide
CID 57413592
3-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-3-Methyl-Phenyl]-~{n}-Methyl-Benzamide
CID 57413864
N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide
CID 445579
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 46838220
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 46838627
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 46837520
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethyl]benzamide
CID 46837658
N1,N3-Dimethyl-5-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]benzene-1,3-dicarboxamide
CID 57413591
3-[3-chloro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 57413863
N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 57413865
N-(2-hydroxyethyl)-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 57413868
7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
CID 57414264

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide (CID 46838771) is 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide is CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide?
The InChIKey is LXBYJBZXTMNPQY-FNIAAEIWSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-23-20(29)13-7-12(8-14(9-13)21(30)24-2)11-3-5-15(6-4-11)31-22-19(28)18(27)17(26)16(10-25)32-22/h3-9,16-19,22,25-28H,10H2,1-2H3,(H,23,29)(H,24,30)/t16-,17-,18+,19+,22+/m1/s1.
What are the key properties of 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide?
1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide has a molecular weight of 446.46 g/mol, XLogP of -0.75, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 46838771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).