(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C38H57F5N10O10 — CID 170094947

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 170094947) has the molecular formula C38H57F5N10O10 and a molecular weight of 908.92 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 170094947
• Molecular Formula: C38H57F5N10O10
• Molecular Weight: 908.92 g/mol
• Exact Mass: 908.42
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: [N-]=[N+]=NCCCCC(=O)NCCCCC[C@H](NC(=O)CCCNC(=O)CCCCN=[N+]=[N-])C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C38H57F5N10O10/c39-32-33(40)35(42)37(36(43)34(32)41)63-31(57)13-19-59-21-23-61-25-26-62-24-22-60-20-18-48-38(58)27(9-2-1-5-14-46-28(54)10-3-6-16-49-52-44)51-30(56)12-8-15-47-29(55)11-4-7-17-50-53-45/h27H,1-26H2,(H,46,54)(H,47,55)(H,48,58)(H,51,56)/t27-/m0/s1
• InChIKey: FXLPUQIXHSWMHH-MHZLTWQESA-N
• XLogP: 4.88
• TPSA: 277.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.92
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 170094947) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is [N-]=[N+]=NCCCCC(=O)NCCCCC[C@H](NC(=O)CCCNC(=O)CCCCN=[N+]=[N-])C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is FXLPUQIXHSWMHH-MHZLTWQESA-N. The full InChI is InChI=1S/C38H57F5N10O10/c39-32-33(40)35(42)37(36(43)34(32)41)63-31(57)13-19-59-21-23-61-25-26-62-24-22-60-20-18-48-38(58)27(9-2-1-5-14-46-28(54)10-3-6-16-49-52-44)51-30(56)12-8-15-47-29(55)11-4-7-17-50-53-45/h27H,1-26H2,(H,46,54)(H,47,55)(H,48,58)(H,51,56)/t27-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 908.92 g/mol, XLogP of 4.88, 38 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 170094947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).