N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide

C21H25NO7 — CID 44816370

IUPACN-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H25NO7/c1-12(22-20(27)14-5-3-2-4-6-14)13-7-9-15(10-8-13)28-21-19(26)18(25)17(24)16(11-23)29-21/h2-10,12,16-19,21,23-26H,11H2,1H3,(H,22,27)/t12-,16?,17?,18?,19?,21?/m0/s1
InChIKeyMRPHFKNNGUMYFR-UVEPFSSFSA-N
MW403.43 g/mol
LogP0.36
Rot. Bonds6

About N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide

N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide (PubChem CID 44816370) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
PubChem CID44816370
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC NameN-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H25NO7/c1-12(22-20(27)14-5-3-2-4-6-14)13-7-9-15(10-8-13)28-21-19(26)18(25)17(24)16(11-23)29-21/h2-10,12,16-19,21,23-26H,11H2,1H3,(H,22,27)/t12-,16?,17?,18?,19?,21?/m0/s1
InChIKeyMRPHFKNNGUMYFR-UVEPFSSFSA-N
XLogP0.36
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
CID 70919990
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 44815823
N-(2-phenylethyl)-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 68562240
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
4-fluoro-N-[1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]phenyl]ethyl]benzamide
CID 143940464
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 175384711
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide?
The IUPAC name of N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide (CID 44816370) is N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide?
The canonical SMILES for N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide is C[C@H](NC(=O)c1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide?
The InChIKey is MRPHFKNNGUMYFR-UVEPFSSFSA-N. The full InChI is InChI=1S/C21H25NO7/c1-12(22-20(27)14-5-3-2-4-6-14)13-7-9-15(10-8-13)28-21-19(26)18(25)17(24)16(11-23)29-21/h2-10,12,16-19,21,23-26H,11H2,1H3,(H,22,27)/t12-,16?,17?,18?,19?,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide?
N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide has a molecular weight of 403.43 g/mol, XLogP of 0.36, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide is sourced from PubChem (CID 44816370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).