(2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide

C32H55N3O6 — CID 135746109

About (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide (PubChem CID 135746109) has the molecular formula C32H55N3O6 and a molecular weight of 577.81 g/mol. Its IUPAC name is (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 135746109
• Molecular Formula: C32H55N3O6
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.41
• IUPAC Name: (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide
• SMILES: CCOCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CCN(C(C)=O)CC2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C32H55N3O6/c1-8-40-15-16-41-31-18-24(9-10-30(31)39-7)17-25(21(2)3)19-28(33)29(37)20-27(22(4)5)32(38)34-26-11-13-35(14-12-26)23(6)36/h9-10,18,21-22,25-29,37H,8,11-17,19-20,33H2,1-7H3,(H,34,38)/t25-,27-,28-,29-/m0/s1
• InChIKey: MGHLBDVQVPDFBI-AMEOFWRWSA-N
• XLogP: 3.79
• TPSA: 123.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide (CID 135746109) is (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide is CCOCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CCN(C(C)=O)CC2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is MGHLBDVQVPDFBI-AMEOFWRWSA-N. The full InChI is InChI=1S/C32H55N3O6/c1-8-40-15-16-41-31-18-24(9-10-30(31)39-7)17-25(21(2)3)19-28(33)29(37)20-27(22(4)5)32(38)34-26-11-13-35(14-12-26)23(6)36/h9-10,18,21-22,25-29,37H,8,11-17,19-20,33H2,1-7H3,(H,34,38)/t25-,27-,28-,29-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 577.81 g/mol, XLogP of 3.79, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-N-(1-acetylpiperidin-4-yl)-5-amino-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 135746109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).