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

C28H36N4O5 — CID 54646266

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

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 54646266) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
• PubChem CID: 54646266
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
• SMILES: O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1
• InChI: InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23+,25-,27-/m0/s1
• InChIKey: VIZOEWJOWGMLTK-HFFYFMGZSA-N
• XLogP: 3.32
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide (CID 54646266) is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide.

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

The canonical SMILES for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide is O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1.

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

The InChIKey is VIZOEWJOWGMLTK-HFFYFMGZSA-N. The full InChI is InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23+,25-,27-/m0/s1.

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

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 508.62 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 54646266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).