5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide

C31H52N2O6 — CID 72555912

About 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide (PubChem CID 72555912) has the molecular formula C31H52N2O6 and a molecular weight of 548.77 g/mol. Its IUPAC name is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide
• PubChem CID: 72555912
• Molecular Formula: C31H52N2O6
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.38
• IUPAC Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC23CC2CCO3)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H52N2O6/c1-20(2)23(14-22-8-9-28(37-6)29(15-22)38-12-7-11-36-5)16-26(32)27(34)17-25(21(3)4)30(35)33-19-31-18-24(31)10-13-39-31/h8-9,15,20-21,23-27,34H,7,10-14,16-19,32H2,1-6H3,(H,33,35)
• InChIKey: DEKQOCXYRHHVHV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	3.96
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 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide?

The IUPAC name of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide (CID 72555912) is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide.

What is the SMILES notation for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide?

The canonical SMILES for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide is COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC23CC2CCO3)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide?

The InChIKey is DEKQOCXYRHHVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O6/c1-20(2)23(14-22-8-9-28(37-6)29(15-22)38-12-7-11-36-5)16-26(32)27(34)17-25(21(3)4)30(35)33-19-31-18-24(31)10-13-39-31/h8-9,15,20-21,23-27,34H,7,10-14,16-19,32H2,1-6H3,(H,33,35).

What are the key properties of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide?

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide has a molecular weight of 548.77 g/mol, XLogP of 3.96, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 72555912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).