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

C23H38N2O8 — CID 146619535

IUPACN-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESC=CC=COC[C@@H]1CCCN1C(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
InChIInChI=1S/C23H38N2O8/c1-3-4-12-31-15-17-9-8-11-25(17)19(28)10-6-5-7-13-32-23-20(24-16(2)27)22(30)21(29)18(14-26)33-23/h3-4,12,17-18,20-23,26,29-30H,1,5-11,13-15H2,2H3,(H,24,27)/t17-,18?,20?,21?,22?,23?/m0/s1
InChIKeyCBCUOTZMLJBGML-AZDJVCKCSA-N
MW470.56 g/mol
LogP0.21
Rot. Bonds13

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

N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 146619535) has the molecular formula C23H38N2O8 and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID146619535
Molecular FormulaC23H38N2O8
Molecular Weight470.56 g/mol
Exact Mass470.26
IUPAC NameN-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESC=CC=COC[C@@H]1CCCN1C(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
InChIInChI=1S/C23H38N2O8/c1-3-4-12-31-15-17-9-8-11-25(17)19(28)10-6-5-7-13-32-23-20(24-16(2)27)22(30)21(29)18(14-26)33-23/h3-4,12,17-18,20-23,26,29-30H,1,5-11,13-15H2,2H3,(H,24,27)/t17-,18?,20?,21?,22?,23?/m0/s1
InChIKeyCBCUOTZMLJBGML-AZDJVCKCSA-N
XLogP0.21
TPSA137.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]oxan-3-yl]acetamide
CID 134259939
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
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
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
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
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
[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium
CID 134171549
6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 146522999
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide
CID 163863369

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 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) is N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is C=CC=COC[C@@H]1CCCN1C(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.
What is the InChIKey of N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is CBCUOTZMLJBGML-AZDJVCKCSA-N. The full InChI is InChI=1S/C23H38N2O8/c1-3-4-12-31-15-17-9-8-11-25(17)19(28)10-6-5-7-13-32-23-20(24-16(2)27)22(30)21(29)18(14-26)33-23/h3-4,12,17-18,20-23,26,29-30H,1,5-11,13-15H2,2H3,(H,24,27)/t17-,18?,20?,21?,22?,23?/m0/s1.
What are the key properties of N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 470.56 g/mol, XLogP of 0.21, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(2S)-2-(buta-1,3-dienoxymethyl)pyrrolidin-1-yl]-6-oxohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 146619535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).