2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide

About 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 54642300) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name	2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID	54642300
Molecular Formula	C24H27N3O7
Molecular Weight	469.49 g/mol
Exact Mass	469.18
IUPAC Name	2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILES	COc1ccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@@H](CO)O2)cc1
InChI	InChI=1S/C24H27N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-10,18-19,22,28H,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19+,22+/m0/s1
InChIKey	QGVFICYXLWVKKE-NNMXDRDESA-N
XLogP	1.94
TPSA	127.38 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 54642300) is 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@@H](CO)O2)cc1.

What is the InChIKey of 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is QGVFICYXLWVKKE-NNMXDRDESA-N. The full InChI is InChI=1S/C24H27N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-10,18-19,22,28H,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19+,22+/m0/s1.

What are the key properties of 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 469.49 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54642300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).