5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide

C29H44N2O3 — CID 90883902

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide (PubChem CID 90883902) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide
• PubChem CID: 90883902
• Molecular Formula: C29H44N2O3
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.34
• IUPAC Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide
• SMILES: CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCC(=O)NCc3ccncc3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C29H44N2O3/c1-3-4-7-21(2)16-25(32)10-11-26-27-18-23(17-24(27)19-28(26)33)8-5-6-9-29(34)31-20-22-12-14-30-15-13-22/h10-15,17,21,24-28,32-33H,3-9,16,18-20H2,1-2H3,(H,31,34)/t21-,24-,25+,26+,27-,28+/m0/s1
• InChIKey: SFBXAZASUOFYGO-TWVCXWDFSA-N
• XLogP: 5.34
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide?

The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide (CID 90883902) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide.

What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide?

The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide is CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCC(=O)NCc3ccncc3)=C[C@H]2C[C@H]1O.

What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide?

The InChIKey is SFBXAZASUOFYGO-TWVCXWDFSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-3-4-7-21(2)16-25(32)10-11-26-27-18-23(17-24(27)19-28(26)33)8-5-6-9-29(34)31-20-22-12-14-30-15-13-22/h10-15,17,21,24-28,32-33H,3-9,16,18-20H2,1-2H3,(H,31,34)/t21-,24-,25+,26+,27-,28+/m0/s1.

What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide?

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide has a molecular weight of 468.68 g/mol, XLogP of 5.34, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide is sourced from PubChem (CID 90883902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).