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

C23H33N3O5 — CID 54648929

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

2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (PubChem CID 54648929) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
• PubChem CID: 54648929
• Molecular Formula: C23H33N3O5
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.24
• IUPAC Name: 2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-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)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1
• InChI: InChI=1S/C23H33N3O5/c1-2-9-24-21(28)12-16-11-18-17-10-15(26-23(29)25-14-5-3-4-6-14)7-8-19(17)31-22(18)20(13-27)30-16/h7-8,10,14,16,18,20,22,27H,2-6,9,11-13H2,1H3,(H,24,28)(H2,25,26,29)/t16-,18-,20+,22+/m1/s1
• InChIKey: RYECPGKWYGDOHH-MDRHQERFSA-N
• XLogP: 2.66
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (CID 54648929) is 2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.

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

The canonical SMILES for 2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-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)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1.

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

The InChIKey is RYECPGKWYGDOHH-MDRHQERFSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-2-9-24-21(28)12-16-11-18-17-10-15(26-23(29)25-14-5-3-4-6-14)7-8-19(17)31-22(18)20(13-27)30-16/h7-8,10,14,16,18,20,22,27H,2-6,9,11-13H2,1H3,(H,24,28)(H2,25,26,29)/t16-,18-,20+,22+/m1/s1.

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

2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide has a molecular weight of 431.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide is sourced from PubChem (CID 54648929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).