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

C24H28N2O7 — CID 71730798

IUPAC1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(/C=C\c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc(C(=O)NC)c1
InChIInChI=1S/C24H28N2O7/c1-25-23(31)16-9-14(10-17(11-16)24(32)26-2)7-6-13-4-3-5-15(8-13)22-21(30)20(29)19(28)18(12-27)33-22/h3-11,18-22,27-30H,12H2,1-2H3,(H,25,31)(H,26,32)/b7-6-/t18-,19-,20+,21+,22-/m1/s1
InChIKeyRNSGXIYXSZWQBD-FVGJEMCASA-N
MW456.50 g/mol
LogP0.09
Rot. Bonds6

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

1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide (PubChem CID 71730798) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide
PubChem CID71730798
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(/C=C\c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc(C(=O)NC)c1
InChIInChI=1S/C24H28N2O7/c1-25-23(31)16-9-14(10-17(11-16)24(32)26-2)7-6-13-4-3-5-15(8-13)22-21(30)20(29)19(28)18(12-27)33-22/h3-11,18-22,27-30H,12H2,1-2H3,(H,25,31)(H,26,32)/b7-6-/t18-,19-,20+,21+,22-/m1/s1
InChIKeyRNSGXIYXSZWQBD-FVGJEMCASA-N
XLogP0.09
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

N-methyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzamide
CID 78162143
1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide
CID 123435829
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide
CID 86697641
3-[2-fluoro-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
CID 86697639
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzamide
CID 46875500
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]phenyl]oxane-3,4,5-triol
CID 123705610
(2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596952
1-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 158041125
N-naphthalen-2-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 78162415

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide (CID 71730798) is 1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide is CNC(=O)c1cc(/C=C\c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc(C(=O)NC)c1.
What is the InChIKey of 1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide?
The InChIKey is RNSGXIYXSZWQBD-FVGJEMCASA-N. The full InChI is InChI=1S/C24H28N2O7/c1-25-23(31)16-9-14(10-17(11-16)24(32)26-2)7-6-13-4-3-5-15(8-13)22-21(30)20(29)19(28)18(12-27)33-22/h3-11,18-22,27-30H,12H2,1-2H3,(H,25,31)(H,26,32)/b7-6-/t18-,19-,20+,21+,22-/m1/s1.
What are the key properties of 1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide?
1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide has a molecular weight of 456.50 g/mol, XLogP of 0.09, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 71730798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).