18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid

C30H55N5O9 — CID 121333126

About 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid (PubChem CID 121333126) has the molecular formula C30H55N5O9 and a molecular weight of 629.80 g/mol. Its IUPAC name is 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 121333126
• Molecular Formula: C30H55N5O9
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.40
• IUPAC Name: 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C30H55N5O9/c31-35-33-18-20-43-22-24-44-23-21-42-19-17-32-28(37)25-26(30(40)41)34-27(36)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-29(38)39/h26H,1-25H2,(H,32,37)(H,34,36)(H,38,39)(H,40,41)/t26-/m0/s1
• InChIKey: YBOYYNUXBHYKPK-SANMLTNESA-N
• XLogP: 4.75
• TPSA: 209.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
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 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid (CID 121333126) is 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid is [N-]=[N+]=NCCOCCOCCOCCNC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

The InChIKey is YBOYYNUXBHYKPK-SANMLTNESA-N. The full InChI is InChI=1S/C30H55N5O9/c31-35-33-18-20-43-22-24-44-23-21-42-19-17-32-28(37)25-26(30(40)41)34-27(36)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-29(38)39/h26H,1-25H2,(H,32,37)(H,34,36)(H,38,39)(H,40,41)/t26-/m0/s1.

What are the key properties of 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid has a molecular weight of 629.80 g/mol, XLogP of 4.75, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 121333126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).