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

C33H37N3O5 — CID 54648361

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

2-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide (PubChem CID 54648361) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-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-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide
• PubChem CID: 54648361
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: 2-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide
• SMILES: O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H37N3O5/c37-20-30-32-28(27-16-25(14-15-29(27)41-32)36-33(39)35-24-8-4-5-9-24)17-26(40-30)18-31(38)34-19-21-10-12-23(13-11-21)22-6-2-1-3-7-22/h1-3,6-7,10-16,24,26,28,30,32,37H,4-5,8-9,17-20H2,(H,34,38)(H2,35,36,39)/t26-,28+,30+,32-/m0/s1
• InChIKey: NAKHVXPSURNCOS-OVIZOQQBSA-N
• XLogP: 5.12
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-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-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide (CID 54648361) is 2-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-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-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-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-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide is O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1.

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

The InChIKey is NAKHVXPSURNCOS-OVIZOQQBSA-N. The full InChI is InChI=1S/C33H37N3O5/c37-20-30-32-28(27-16-25(14-15-29(27)41-32)36-33(39)35-24-8-4-5-9-24)17-26(40-30)18-31(38)34-19-21-10-12-23(13-11-21)22-6-2-1-3-7-22/h1-3,6-7,10-16,24,26,28,30,32,37H,4-5,8-9,17-20H2,(H,34,38)(H2,35,36,39)/t26-,28+,30+,32-/m0/s1.

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

2-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-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 555.68 g/mol, XLogP of 5.12, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-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 54648361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).