2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide

C31H35N3O5 — CID 54646373

About 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide

2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide (PubChem CID 54646373) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide
• PubChem CID: 54646373
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide
• SMILES: CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2
• InChI: InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28+,31-/m1/s1
• InChIKey: BRDKARYWUSDFKE-LJJPEMRYSA-N
• XLogP: 3.55
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide (CID 54646373) is 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide is CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2.

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

The InChIKey is BRDKARYWUSDFKE-LJJPEMRYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28+,31-/m1/s1.

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

2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide has a molecular weight of 529.64 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide is sourced from PubChem (CID 54646373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).