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

C27H34N4O5 — CID 54646799

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

2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 54646799) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 54646799
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: 2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1
• InChI: InChI=1S/C27H34N4O5/c32-16-24-26-22(13-20(35-24)14-25(33)29-15-19-8-4-5-11-28-19)21-12-18(9-10-23(21)36-26)31-27(34)30-17-6-2-1-3-7-17/h4-5,8-12,17,20,22,24,26,32H,1-3,6-7,13-16H2,(H,29,33)(H2,30,31,34)/t20-,22-,24-,26+/m0/s1
• InChIKey: NEIYJWUOHWDBGR-IFPZXYOKSA-N
• XLogP: 3.24
• TPSA: 121.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.24
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-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 54646799) is 2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1.

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

The InChIKey is NEIYJWUOHWDBGR-IFPZXYOKSA-N. The full InChI is InChI=1S/C27H34N4O5/c32-16-24-26-22(13-20(35-24)14-25(33)29-15-19-8-4-5-11-28-19)21-12-18(9-10-23(21)36-26)31-27(34)30-17-6-2-1-3-7-17/h4-5,8-12,17,20,22,24,26,32H,1-3,6-7,13-16H2,(H,29,33)(H2,30,31,34)/t20-,22-,24-,26+/m0/s1.

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

2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 494.59 g/mol, XLogP of 3.24, 7 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-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 54646799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).