(2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C29H55N5O7 — CID 118070907

About (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

(2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 118070907) has the molecular formula C29H55N5O7 and a molecular weight of 585.79 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 118070907
• Molecular Formula: C29H55N5O7
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.41
• IUPAC Name: (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCN=[N+]=[N-])C(=O)O
• InChI: InChI=1S/C29H55N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(36)33-26(29(37)38)16-17-27(35)31-18-20-39-22-24-41-25-23-40-21-19-32-34-30/h26H,2-25H2,1H3,(H,31,35)(H,33,36)(H,37,38)/t26-/m0/s1
• InChIKey: RMSAKWXJXKCMMO-SANMLTNESA-N
• XLogP: 5.29
• TPSA: 171.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 118070907) is (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCN=[N+]=[N-])C(=O)O.

What is the InChIKey of (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is RMSAKWXJXKCMMO-SANMLTNESA-N. The full InChI is InChI=1S/C29H55N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(36)33-26(29(37)38)16-17-27(35)31-18-20-39-22-24-41-25-23-40-21-19-32-34-30/h26H,2-25H2,1H3,(H,31,35)(H,33,36)(H,37,38)/t26-/m0/s1.

What are the key properties of (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

(2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 585.79 g/mol, XLogP of 5.29, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 118070907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).