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

C27H32ClN3O5 — CID 54647738

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

2-[(1R,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 54647738) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is 2-[(1R,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 54647738
• Molecular Formula: C27H32ClN3O5
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[(1R,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H32ClN3O5/c28-17-7-5-16(6-8-17)14-29-25(33)13-20-12-22-21-11-19(31-27(34)30-18-3-1-2-4-18)9-10-23(21)36-26(22)24(15-32)35-20/h5-11,18,20,22,24,26,32H,1-4,12-15H2,(H,29,33)(H2,30,31,34)/t20-,22-,24-,26+/m1/s1
• InChIKey: APWJOJJCKFYHHM-DFICYWPVSA-N
• XLogP: 4.11
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 54647738) is 2-[(1R,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(1R,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide is O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1.

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

The InChIKey is APWJOJJCKFYHHM-DFICYWPVSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c28-17-7-5-16(6-8-17)14-29-25(33)13-20-12-22-21-11-19(31-27(34)30-18-3-1-2-4-18)9-10-23(21)36-26(22)24(15-32)35-20/h5-11,18,20,22,24,26,32H,1-4,12-15H2,(H,29,33)(H2,30,31,34)/t20-,22-,24-,26+/m1/s1.

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

2-[(1R,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 514.02 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 54647738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).