1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea

C22H28N2O7 — CID 173468215

IUPAC1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
SMILESCNC(=O)NCOc1ccc(Cc2cccc([C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H28N2O7/c1-23-22(29)24-12-30-16-7-5-13(6-8-16)9-14-3-2-4-15(10-14)21-20(28)19(27)18(26)17(11-25)31-21/h2-8,10,17-21,25-28H,9,11-12H2,1H3,(H2,23,24,29)/t17-,18?,19+,20-,21+/m1/s1
InChIKeyBPMSDKMWJFNUMS-XNPMUHQXSA-N
MW432.47 g/mol
LogP0.06
Rot. Bonds7

About 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea

1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea (PubChem CID 173468215) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
PubChem CID173468215
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
SMILESCNC(=O)NCOc1ccc(Cc2cccc([C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H28N2O7/c1-23-22(29)24-12-30-16-7-5-13(6-8-16)9-14-3-2-4-15(10-14)21-20(28)19(27)18(26)17(11-25)31-21/h2-8,10,17-21,25-28H,9,11-12H2,1H3,(H2,23,24,29)/t17-,18?,19+,20-,21+/m1/s1
InChIKeyBPMSDKMWJFNUMS-XNPMUHQXSA-N
XLogP0.06
TPSA140.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide
CID 10173356
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10237256
N-methyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzamide
CID 78162143
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 163888437
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843377
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
(2S,3R,4R,5S,6R)-2-[3-[2-[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]ethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66583042
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
1-[3-[[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]azetidin-1-yl]ethanone
CID 131968301

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea?
The IUPAC name of 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea (CID 173468215) is 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea.
What is the SMILES notation for 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea?
The canonical SMILES for 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea is CNC(=O)NCOc1ccc(Cc2cccc([C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea?
The InChIKey is BPMSDKMWJFNUMS-XNPMUHQXSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-23-22(29)24-12-30-16-7-5-13(6-8-16)9-14-3-2-4-15(10-14)21-20(28)19(27)18(26)17(11-25)31-21/h2-8,10,17-21,25-28H,9,11-12H2,1H3,(H2,23,24,29)/t17-,18?,19+,20-,21+/m1/s1.
What are the key properties of 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea?
1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea has a molecular weight of 432.47 g/mol, XLogP of 0.06, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea is sourced from PubChem (CID 173468215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).