N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C20H30N2O11 — CID 165150126

IUPACN-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccc(N)cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C20H30N2O11/c1-8(25)22-13-18(33-20-17(29)16(28)14(26)11(6-23)32-20)15(27)12(7-24)31-19(13)30-10-4-2-9(21)3-5-10/h2-5,11-20,23-24,26-29H,6-7,21H2,1H3,(H,22,25)
InChIKeyJBVGDWOXAOOSDI-UHFFFAOYSA-N
MW474.46 g/mol
LogP-3.58
Rot. Bonds7

About N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 165150126) has the molecular formula C20H30N2O11 and a molecular weight of 474.46 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID165150126
Molecular FormulaC20H30N2O11
Molecular Weight474.46 g/mol
Exact Mass474.18
IUPAC NameN-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccc(N)cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C20H30N2O11/c1-8(25)22-13-18(33-20-17(29)16(28)14(26)11(6-23)32-20)15(27)12(7-24)31-19(13)30-10-4-2-9(21)3-5-10/h2-5,11-20,23-24,26-29H,6-7,21H2,1H3,(H,22,25)
InChIKeyJBVGDWOXAOOSDI-UHFFFAOYSA-N
XLogP-3.58
TPSA213.42 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.46
LogP ≤ 5-3.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019
(4S,5R,6R)-2-[(3R,5R)-6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126968675
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102174066
N-[(2R,3S,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70171476
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 165150126) is N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)NC1C(Oc2ccc(N)cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is JBVGDWOXAOOSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O11/c1-8(25)22-13-18(33-20-17(29)16(28)14(26)11(6-23)32-20)15(27)12(7-24)31-19(13)30-10-4-2-9(21)3-5-10/h2-5,11-20,23-24,26-29H,6-7,21H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 474.46 g/mol, XLogP of -3.58, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 165150126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).