2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide

C24H29N3O5 — CID 54648033

About 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide

2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (PubChem CID 54648033) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
• PubChem CID: 54648033
• Molecular Formula: C24H29N3O5
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.21
• IUPAC Name: 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
• SMILES: CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1
• InChI: InChI=1S/C24H29N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h3-9,11,17,19,21,23,28H,2,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21-,23+/m1/s1
• InChIKey: QBSUFJTZYVNGJZ-LHWDRQQYSA-N
• XLogP: 3.24
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?

The IUPAC name of 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (CID 54648033) is 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.

What is the SMILES notation for 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?

The canonical SMILES for 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide is CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1.

What is the InChIKey of 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?

The InChIKey is QBSUFJTZYVNGJZ-LHWDRQQYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h3-9,11,17,19,21,23,28H,2,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21-,23+/m1/s1.

What are the key properties of 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?

2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide has a molecular weight of 439.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide is sourced from PubChem (CID 54648033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).