N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide

C29H51N3O5 — CID 19039480

About N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide

N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide (PubChem CID 19039480) has the molecular formula C29H51N3O5 and a molecular weight of 521.74 g/mol. Its IUPAC name is N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide
• PubChem CID: 19039480
• Molecular Formula: C29H51N3O5
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.38
• IUPAC Name: N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide
• SMILES: CCCCNC(=O)C(CC(O)C(N)CC(CNC(=O)c1ccccc1OCCCOC)C(C)C)C(C)C
• InChI: InChI=1S/C29H51N3O5/c1-7-8-14-31-29(35)24(21(4)5)18-26(33)25(30)17-22(20(2)3)19-32-28(34)23-12-9-10-13-27(23)37-16-11-15-36-6/h9-10,12-13,20-22,24-26,33H,7-8,11,14-19,30H2,1-6H3,(H,31,35)(H,32,34)
• InChIKey: WPMADHHPYGHSKP-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide?

The IUPAC name of N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide (CID 19039480) is N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide.

What is the SMILES notation for N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide?

The canonical SMILES for N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide is CCCCNC(=O)C(CC(O)C(N)CC(CNC(=O)c1ccccc1OCCCOC)C(C)C)C(C)C.

What is the InChIKey of N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide?

The InChIKey is WPMADHHPYGHSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O5/c1-7-8-14-31-29(35)24(21(4)5)18-26(33)25(30)17-22(20(2)3)19-32-28(34)23-12-9-10-13-27(23)37-16-11-15-36-6/h9-10,12-13,20-22,24-26,33H,7-8,11,14-19,30H2,1-6H3,(H,31,35)(H,32,34).

What are the key properties of N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide?

N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide has a molecular weight of 521.74 g/mol, XLogP of 3.76, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 19039480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).