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

C29H37N3O5 — CID 54646490

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

2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 54646490) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
• PubChem CID: 54646490
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
• SMILES: C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1
• InChI: InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22-,24-,26+,28+/m0/s1
• InChIKey: CGDALBMFLMENHX-WIAMOBPISA-N
• XLogP: 4.40
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 54646490) is 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide.

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

The canonical SMILES for 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1.

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

The InChIKey is CGDALBMFLMENHX-WIAMOBPISA-N. The full InChI is InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22-,24-,26+,28+/m0/s1.

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

2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 507.63 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 54646490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).