N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide

C20H36N2O8 — CID 134259939

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide
SMILESCOC[C@@H]1CCCN1C(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
InChIInChI=1S/C20H36N2O8/c1-13(24)21-17-19(27)18(26)15(11-23)30-20(17)29-10-5-3-4-8-16(25)22-9-6-7-14(22)12-28-2/h14-15,17-20,23,26-27H,3-12H2,1-2H3,(H,21,24)/t14-,15?,17?,18?,19?,20?/m0/s1
InChIKeyPWUWFMTXVACRIY-QLOBSCPRSA-N
MW432.51 g/mol
LogP-0.86
Rot. Bonds11

About N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide (PubChem CID 134259939) has the molecular formula C20H36N2O8 and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide
PubChem CID134259939
Molecular FormulaC20H36N2O8
Molecular Weight432.51 g/mol
Exact Mass432.25
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide
SMILESCOC[C@@H]1CCCN1C(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
InChIInChI=1S/C20H36N2O8/c1-13(24)21-17-19(27)18(26)15(11-23)30-20(17)29-10-5-3-4-8-16(25)22-9-6-7-14(22)12-28-2/h14-15,17-20,23,26-27H,3-12H2,1-2H3,(H,21,24)/t14-,15?,17?,18?,19?,20?/m0/s1
InChIKeyPWUWFMTXVACRIY-QLOBSCPRSA-N
XLogP-0.86
TPSA137.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 146619535
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-5-oxopentoxy]oxan-3-yl]acetamide;yttrium
CID 159713501
6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane
CID 167539481
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane
CID 164956805
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
[(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate
CID 139477663
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide (CID 134259939) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide is COC[C@@H]1CCCN1C(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide?
The InChIKey is PWUWFMTXVACRIY-QLOBSCPRSA-N. The full InChI is InChI=1S/C20H36N2O8/c1-13(24)21-17-19(27)18(26)15(11-23)30-20(17)29-10-5-3-4-8-16(25)22-9-6-7-14(22)12-28-2/h14-15,17-20,23,26-27H,3-12H2,1-2H3,(H,21,24)/t14-,15?,17?,18?,19?,20?/m0/s1.
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide?
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide has a molecular weight of 432.51 g/mol, XLogP of -0.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 134259939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).