(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C27H38F5N5O8 — CID 175632240

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 175632240) has the molecular formula C27H38F5N5O8 and a molecular weight of 655.62 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 175632240
• Molecular Formula: C27H38F5N5O8
• Molecular Weight: 655.62 g/mol
• Exact Mass: 655.26
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C27H38F5N5O8/c1-2-5-19(38)36-18(6-3-4-8-35-37-33)27(40)34-9-11-42-13-15-44-17-16-43-14-12-41-10-7-20(39)45-26-24(31)22(29)21(28)23(30)25(26)32/h18H,2-17H2,1H3,(H,34,40)(H,36,38)/t18-/m0/s1
• InChIKey: SLOZDZVXBFFECG-SFHVURJKSA-N
• XLogP: 3.63
• TPSA: 170.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
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': '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)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 175632240) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

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

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCC(=O)N[C@@H](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)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is SLOZDZVXBFFECG-SFHVURJKSA-N. The full InChI is InChI=1S/C27H38F5N5O8/c1-2-5-19(38)36-18(6-3-4-8-35-37-33)27(40)34-9-11-42-13-15-44-17-16-43-14-12-41-10-7-20(39)45-26-24(31)22(29)21(28)23(30)25(26)32/h18H,2-17H2,1H3,(H,34,40)(H,36,38)/t18-/m0/s1.

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

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 655.62 g/mol, XLogP of 3.63, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 175632240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).