(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate

C40H53F4N5O10S — CID 166479112

About (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate

(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate (PubChem CID 166479112) has the molecular formula C40H53F4N5O10S and a molecular weight of 871.95 g/mol. Its IUPAC name is (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate
• PubChem CID: 166479112
• Molecular Formula: C40H53F4N5O10S
• Molecular Weight: 871.95 g/mol
• Exact Mass: 871.34
• IUPAC Name: (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate
• SMILES: CCC[C@H]1C2=C(CC2)[C@H](Oc2ccc(NC(=S)NCCOCCOCCOCC(/C=N/CCOCCC(=O)Oc3c(C)c(F)c(F)c(F)c3F)=N/N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C40H53F4N5O10S/c1-3-4-28-27-9-10-29(27)39(37(53)36(52)35(28)51)58-26-7-5-24(6-8-26)48-40(60)47-13-16-55-17-18-56-19-20-57-22-25(49-45)21-46-12-15-54-14-11-30(50)59-38-23(2)31(41)32(42)33(43)34(38)44/h5-8,21,28,35-37,39,51-53H,3-4,9-20,22,45H2,1-2H3,(H2,47,48,60)/b46-21+,49-25+/t28-,35+,36-,37-,39-/m0/s1
• InChIKey: WORCSMNCDMWHMI-VFCLEZESSA-N
• XLogP: 3.64
• TPSA: 207.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.95
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate?

The IUPAC name of (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate (CID 166479112) is (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate is CCC[C@H]1C2=C(CC2)[C@H](Oc2ccc(NC(=S)NCCOCCOCCOCC(/C=N/CCOCCC(=O)Oc3c(C)c(F)c(F)c(F)c3F)=N/N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate?

The InChIKey is WORCSMNCDMWHMI-VFCLEZESSA-N. The full InChI is InChI=1S/C40H53F4N5O10S/c1-3-4-28-27-9-10-29(27)39(37(53)36(52)35(28)51)58-26-7-5-24(6-8-26)48-40(60)47-13-16-55-17-18-56-19-20-57-22-25(49-45)21-46-12-15-54-14-11-30(50)59-38-23(2)31(41)32(42)33(43)34(38)44/h5-8,21,28,35-37,39,51-53H,3-4,9-20,22,45H2,1-2H3,(H2,47,48,60)/b46-21+,49-25+/t28-,35+,36-,37-,39-/m0/s1.

What are the key properties of (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate?

(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate has a molecular weight of 871.95 g/mol, XLogP of 3.64, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate is sourced from PubChem (CID 166479112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).