N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide

C20H30N2O8 — CID 16721047

IUPACN-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccccc1)NO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H30N2O8/c23-12-14-17(26)18(27)19(28)20(29-14)30-22-16(25)11-7-2-1-6-10-15(24)21-13-8-4-3-5-9-13/h3-5,8-9,14,17-20,23,26-28H,1-2,6-7,10-12H2,(H,21,24)(H,22,25)/t14-,17+,18+,19-,20+/m1/s1
InChIKeyOEIIJWJORBAQLR-OITRIXBGSA-N
MW426.47 g/mol
LogP-0.19
Rot. Bonds11

About N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide

N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide (PubChem CID 16721047) has the molecular formula C20H30N2O8 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide.

Molecular Properties

Compound NameN-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide
PubChem CID16721047
Molecular FormulaC20H30N2O8
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC NameN-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccccc1)NO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H30N2O8/c23-12-14-17(26)18(27)19(28)20(29-14)30-22-16(25)11-7-2-1-6-10-15(24)21-13-8-4-3-5-9-13/h3-5,8-9,14,17-20,23,26-28H,1-2,6-7,10-12H2,(H,21,24)(H,22,25)/t14-,17+,18+,19-,20+/m1/s1
InChIKeyOEIIJWJORBAQLR-OITRIXBGSA-N
XLogP-0.19
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 5-0.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide?
The IUPAC name of N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide (CID 16721047) is N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide.
What is the SMILES notation for N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide?
The canonical SMILES for N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide is O=C(CCCCCCC(=O)Nc1ccccc1)NO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide?
The InChIKey is OEIIJWJORBAQLR-OITRIXBGSA-N. The full InChI is InChI=1S/C20H30N2O8/c23-12-14-17(26)18(27)19(28)20(29-14)30-22-16(25)11-7-2-1-6-10-15(24)21-13-8-4-3-5-9-13/h3-5,8-9,14,17-20,23,26-28H,1-2,6-7,10-12H2,(H,21,24)(H,22,25)/t14-,17+,18+,19-,20+/m1/s1.
What are the key properties of N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide?
N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide has a molecular weight of 426.47 g/mol, XLogP of -0.19, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanediamide is sourced from PubChem (CID 16721047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).