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

C33H37N3O6 — CID 54646956

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

2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide (PubChem CID 54646956) has the molecular formula C33H37N3O6 and a molecular weight of 571.67 g/mol. Its IUPAC name is 2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-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-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
• PubChem CID: 54646956
• Molecular Formula: C33H37N3O6
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.27
• IUPAC Name: 2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-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)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C33H37N3O6/c37-20-30-32-28(27-16-23(12-15-29(27)42-32)36-33(39)35-22-6-4-5-7-22)17-26(41-30)18-31(38)34-19-21-10-13-25(14-11-21)40-24-8-2-1-3-9-24/h1-3,8-16,22,26,28,30,32,37H,4-7,17-20H2,(H,34,38)(H2,35,36,39)/t26-,28-,30-,32+/m0/s1
• InChIKey: DAHXJGYEMVSBKQ-YGJQFJFHSA-N
• XLogP: 5.24
• TPSA: 118.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-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-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide (CID 54646956) is 2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-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-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-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-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-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)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is DAHXJGYEMVSBKQ-YGJQFJFHSA-N. The full InChI is InChI=1S/C33H37N3O6/c37-20-30-32-28(27-16-23(12-15-29(27)42-32)36-33(39)35-22-6-4-5-7-22)17-26(41-30)18-31(38)34-19-21-10-13-25(14-11-21)40-24-8-2-1-3-9-24/h1-3,8-16,22,26,28,30,32,37H,4-7,17-20H2,(H,34,38)(H2,35,36,39)/t26-,28-,30-,32+/m0/s1.

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

2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-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 571.67 g/mol, XLogP of 5.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-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 54646956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).