5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C35H52N2O7 — CID 69043641

About 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 69043641) has the molecular formula C35H52N2O7 and a molecular weight of 612.81 g/mol. Its IUPAC name is 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 69043641
• Molecular Formula: C35H52N2O7
• Molecular Weight: 612.81 g/mol
• Exact Mass: 612.38
• IUPAC Name: 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NC2=COC(Cc3ccccc3)O2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C35H52N2O7/c1-23(2)27(17-26-13-14-31(41-6)32(18-26)42-16-10-15-40-5)20-29(36)30(38)21-28(24(3)4)35(39)37-33-22-43-34(44-33)19-25-11-8-7-9-12-25/h7-9,11-14,18,22-24,27-30,34,38H,10,15-17,19-21,36H2,1-6H3,(H,37,39)
• InChIKey: FRQOWLVUELAKFN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.81
LogP ≤ 5	5.20
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-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 69043641) is 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NC2=COC(Cc3ccccc3)O2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is FRQOWLVUELAKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O7/c1-23(2)27(17-26-13-14-31(41-6)32(18-26)42-16-10-15-40-5)20-29(36)30(38)21-28(24(3)4)35(39)37-33-22-43-34(44-33)19-25-11-8-7-9-12-25/h7-9,11-14,18,22-24,27-30,34,38H,10,15-17,19-21,36H2,1-6H3,(H,37,39).

What are the key properties of 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 612.81 g/mol, XLogP of 5.20, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-(2-benzyl-1,3-dioxol-4-yl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 69043641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).