2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide

C33H47N7O8 — CID 59482978

About 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide

2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide (PubChem CID 59482978) has the molecular formula C33H47N7O8 and a molecular weight of 669.78 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide
• PubChem CID: 59482978
• Molecular Formula: C33H47N7O8
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.35
• IUPAC Name: 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide
• SMILES: CCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)COCC(=O)NCCOCCOCCN=[N+]=[N-])C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C33H47N7O8/c1-2-3-5-10-28(32(44)37-27-13-11-26(22-41)12-14-27)39-33(45)29(21-25-8-6-4-7-9-25)38-31(43)24-48-23-30(42)35-15-17-46-19-20-47-18-16-36-40-34/h4,6-9,11-14,28-29,41H,2-3,5,10,15-24H2,1H3,(H,35,42)(H,37,44)(H,38,43)(H,39,45)
• InChIKey: XDWGOLWOQBMNTN-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 213.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide?

The IUPAC name of 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide (CID 59482978) is 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide.

What is the SMILES notation for 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide?

The canonical SMILES for 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide is CCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)COCC(=O)NCCOCCOCCN=[N+]=[N-])C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide?

The InChIKey is XDWGOLWOQBMNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O8/c1-2-3-5-10-28(32(44)37-27-13-11-26(22-41)12-14-27)39-33(45)29(21-25-8-6-4-7-9-25)38-31(43)24-48-23-30(42)35-15-17-46-19-20-47-18-16-36-40-34/h4,6-9,11-14,28-29,41H,2-3,5,10,15-24H2,1H3,(H,35,42)(H,37,44)(H,38,43)(H,39,45).

What are the key properties of 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide?

2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide has a molecular weight of 669.78 g/mol, XLogP of 2.39, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide is sourced from PubChem (CID 59482978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).