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

C26H31N3O5 — CID 54647516

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

2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide (PubChem CID 54647516) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
• PubChem CID: 54647516
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
• SMILES: O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1
• InChI: InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21-,23+,25+/m1/s1
• InChIKey: MCJXNBRGFCMFNB-ASASOQJESA-N
• XLogP: 3.77
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide (CID 54647516) is 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide.

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

The canonical SMILES for 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide is O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1.

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

The InChIKey is MCJXNBRGFCMFNB-ASASOQJESA-N. The full InChI is InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21-,23+,25+/m1/s1.

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

2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide has a molecular weight of 465.55 g/mol, XLogP of 3.77, 6 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)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 54647516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).