3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide

C30H47N5O7 — CID 168756251

About 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide

3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide (PubChem CID 168756251) has the molecular formula C30H47N5O7 and a molecular weight of 589.73 g/mol. Its IUPAC name is 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide
• PubChem CID: 168756251
• Molecular Formula: C30H47N5O7
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.35
• IUPAC Name: 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide
• SMILES: CC(C)C#CCOCCNC(=O)CCCOCCOCCOC(COc1cccc(C(=O)NCCC(C)C)c1)N=[N+]=[N-]
• InChI: InChI=1S/C30H47N5O7/c1-24(2)8-6-15-38-17-14-32-28(36)11-7-16-39-18-19-40-20-21-41-29(34-35-31)23-42-27-10-5-9-26(22-27)30(37)33-13-12-25(3)4/h5,9-10,22,24-25,29H,7,11-21,23H2,1-4H3,(H,32,36)(H,33,37)
• InChIKey: HWABVVOMKVMCMC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 153.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide?

The IUPAC name of 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide (CID 168756251) is 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide.

What is the SMILES notation for 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide?

The canonical SMILES for 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide is CC(C)C#CCOCCNC(=O)CCCOCCOCCOC(COc1cccc(C(=O)NCCC(C)C)c1)N=[N+]=[N-].

What is the InChIKey of 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide?

The InChIKey is HWABVVOMKVMCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O7/c1-24(2)8-6-15-38-17-14-32-28(36)11-7-16-39-18-19-40-20-21-41-29(34-35-31)23-42-27-10-5-9-26(22-27)30(37)33-13-12-25(3)4/h5,9-10,22,24-25,29H,7,11-21,23H2,1-4H3,(H,32,36)(H,33,37).

What are the key properties of 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide?

3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide has a molecular weight of 589.73 g/mol, XLogP of 4.10, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 168756251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).