5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide

C32H56N2O7 — CID 72555946

About 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide (PubChem CID 72555946) has the molecular formula C32H56N2O7 and a molecular weight of 580.81 g/mol. Its IUPAC name is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 72555946
• Molecular Formula: C32H56N2O7
• Molecular Weight: 580.81 g/mol
• Exact Mass: 580.41
• IUPAC Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NC2CCC(OC)COC2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C32H56N2O7/c1-21(2)24(15-23-9-12-30(39-7)31(16-23)41-14-8-13-37-5)17-28(33)29(35)18-27(22(3)4)32(36)34-25-10-11-26(38-6)20-40-19-25/h9,12,16,21-22,24-29,35H,8,10-11,13-15,17-20,33H2,1-7H3,(H,34,36)
• InChIKey: PRQDXEZNMCTXMG-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.81
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide (CID 72555946) is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NC2CCC(OC)COC2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is PRQDXEZNMCTXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N2O7/c1-21(2)24(15-23-9-12-30(39-7)31(16-23)41-14-8-13-37-5)17-28(33)29(35)18-27(22(3)4)32(36)34-25-10-11-26(38-6)20-40-19-25/h9,12,16,21-22,24-29,35H,8,10-11,13-15,17-20,33H2,1-7H3,(H,34,36).

What are the key properties of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide?

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 580.81 g/mol, XLogP of 3.98, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(6-methoxyoxepan-3-yl)-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 72555946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).