2-[(1R,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide

C27H31F2N3O5 — CID 54648224

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-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methyl]acetamide (PubChem CID 54648224) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 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-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methyl]acetamide
• PubChem CID: 54648224
• Molecular Formula: C27H31F2N3O5
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.22
• 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-[(2,5-difluorophenyl)methyl]acetamide
• SMILES: O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F
• InChI: InChI=1S/C27H31F2N3O5/c28-16-5-7-22(29)15(9-16)13-30-25(34)12-19-11-21-20-10-18(32-27(35)31-17-3-1-2-4-17)6-8-23(20)37-26(21)24(14-33)36-19/h5-10,17,19,21,24,26,33H,1-4,11-14H2,(H,30,34)(H2,31,32,35)/t19-,21+,24+,26-/m0/s1
• InChIKey: MBAVNXHBRUVMNJ-RDCZCFFCSA-N
• XLogP: 3.73
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	3.73
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-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methyl]acetamide (CID 54648224) 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-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methyl]acetamide is O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F.

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-[(2,5-difluorophenyl)methyl]acetamide?

The InChIKey is MBAVNXHBRUVMNJ-RDCZCFFCSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c28-16-5-7-22(29)15(9-16)13-30-25(34)12-19-11-21-20-10-18(32-27(35)31-17-3-1-2-4-17)6-8-23(20)37-26(21)24(14-33)36-19/h5-10,17,19,21,24,26,33H,1-4,11-14H2,(H,30,34)(H2,31,32,35)/t19-,21+,24+,26-/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-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methyl]acetamide has a molecular weight of 515.56 g/mol, XLogP of 3.73, 7 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-[(2,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 54648224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).