7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide

C28H44N2O5 — CID 58335964

About 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide

7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide (PubChem CID 58335964) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide
• PubChem CID: 58335964
• Molecular Formula: C28H44N2O5
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.33
• IUPAC Name: 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide
• SMILES: CC(O)(CCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCCC1
• InChI: InChI=1S/C28H44N2O5/c1-28(33,22-9-4-5-10-22)14-6-2-3-11-26(31)29-23(20-30-15-7-8-16-30)27(32)21-12-13-24-25(19-21)35-18-17-34-24/h12-13,19,22-23,27,32-33H,2-11,14-18,20H2,1H3,(H,29,31)/t23-,27-,28?/m1/s1
• InChIKey: MCLTTXZRRGEIHK-AFJRLBRLSA-N
• XLogP: 3.96
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide?

The IUPAC name of 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide (CID 58335964) is 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide.

What is the SMILES notation for 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide?

The canonical SMILES for 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide is CC(O)(CCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCCC1.

What is the InChIKey of 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide?

The InChIKey is MCLTTXZRRGEIHK-AFJRLBRLSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-28(33,22-9-4-5-10-22)14-6-2-3-11-26(31)29-23(20-30-15-7-8-16-30)27(32)21-12-13-24-25(19-21)35-18-17-34-24/h12-13,19,22-23,27,32-33H,2-11,14-18,20H2,1H3,(H,29,31)/t23-,27-,28?/m1/s1.

What are the key properties of 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide?

7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide has a molecular weight of 488.67 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide is sourced from PubChem (CID 58335964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).