2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide

C34H32FN3O6 — CID 54647085

About 2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide

2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide (PubChem CID 54647085) has the molecular formula C34H32FN3O6 and a molecular weight of 597.64 g/mol. Its IUPAC name is 2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
• PubChem CID: 54647085
• Molecular Formula: C34H32FN3O6
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
• SMILES: O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C34H32FN3O6/c35-28-8-4-5-9-29(28)38-34(41)37-22-12-15-30-26(16-22)27-17-25(43-31(20-39)33(27)44-30)18-32(40)36-19-21-10-13-24(14-11-21)42-23-6-2-1-3-7-23/h1-16,25,27,31,33,39H,17-20H2,(H,36,40)(H2,37,38,41)/t25-,27-,31-,33+/m1/s1
• InChIKey: DKMWIPSTNBBBEH-OJWGAMAXSA-N
• XLogP: 5.96
• TPSA: 118.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide (CID 54647085) is 2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide is O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is DKMWIPSTNBBBEH-OJWGAMAXSA-N. The full InChI is InChI=1S/C34H32FN3O6/c35-28-8-4-5-9-29(28)38-34(41)37-22-12-15-30-26(16-22)27-17-25(43-31(20-39)33(27)44-30)18-32(40)36-19-21-10-13-24(14-11-21)42-23-6-2-1-3-7-23/h1-16,25,27,31,33,39H,17-20H2,(H,36,40)(H2,37,38,41)/t25-,27-,31-,33+/m1/s1.

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

2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide has a molecular weight of 597.64 g/mol, XLogP of 5.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54647085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).