(2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C44H70F3N5O15 — CID 175629438

About (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 175629438) has the molecular formula C44H70F3N5O15 and a molecular weight of 966.06 g/mol. Its IUPAC name is (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 175629438
• Molecular Formula: C44H70F3N5O15
• Molecular Weight: 966.06 g/mol
• Exact Mass: 965.48
• IUPAC Name: (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)CCOCCOCC)C(=O)NCC(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c2c(c1F)C2
• InChI: InChI=1S/C44H70F3N5O15/c1-3-59-20-22-61-16-10-35(53)48-13-6-5-8-34(52-37(55)9-7-14-49-36(54)11-17-62-23-21-60-4-2)44(58)51-31-38(56)50-15-19-64-25-27-66-29-28-65-26-24-63-18-12-39(57)67-43-41(46)33-30-32(33)40(45)42(43)47/h34H,3-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,56)(H,51,58)(H,52,55)/t34-/m0/s1
• InChIKey: MUTXNJIYTZGROV-UMSFTDKQSA-N
• XLogP: 1.16
• TPSA: 245.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.06
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 175629438) is (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)CCOCCOCC)C(=O)NCC(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c2c(c1F)C2.

What is the InChIKey of (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is MUTXNJIYTZGROV-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H70F3N5O15/c1-3-59-20-22-61-16-10-35(53)48-13-6-5-8-34(52-37(55)9-7-14-49-36(54)11-17-62-23-21-60-4-2)44(58)51-31-38(56)50-15-19-64-25-27-66-29-28-65-26-24-63-18-12-39(57)67-43-41(46)33-30-32(33)40(45)42(43)47/h34H,3-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,56)(H,51,58)(H,52,55)/t34-/m0/s1.

What are the key properties of (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 966.06 g/mol, XLogP of 1.16, 43 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 175629438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).