[2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C60H84F4N6O18S — CID 163402762

About [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

[2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 163402762) has the molecular formula C60H84F4N6O18S and a molecular weight of 1285.41 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 163402762
• Molecular Formula: C60H84F4N6O18S
• Molecular Weight: 1285.41 g/mol
• Exact Mass: 1284.55
• IUPAC Name: [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C=S(=O)(O)c1c(F)c(F)c(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc2ccc(-c3ccc4c(c3)N=C(N)CC(C(=O)N(CCC)CCCNC3OC3OC3CCC3)=C4)cn2)c(F)c1F
• InChI: InChI=1S/C60H84F4N6O18S/c1-3-15-70(16-5-14-66-58-60(88-58)86-47-6-4-7-47)59(73)45-37-43-9-8-42(38-48(43)69-49(65)39-45)44-10-11-46(67-40-44)41-68-50(71)12-17-76-19-21-78-23-25-80-27-29-82-31-33-84-35-36-85-34-32-83-30-28-81-26-24-79-22-20-77-18-13-51(72)87-56-52(61)54(63)57(89(2,74)75)55(64)53(56)62/h8-11,37-38,40,47,58,60,66H,2-7,12-36,39,41H2,1H3,(H2,65,69)(H,68,71)(H,74,75)
• InChIKey: ZHPOKRXDGGXAAA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 290.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 48
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.41
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 163402762) is [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is C=S(=O)(O)c1c(F)c(F)c(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc2ccc(-c3ccc4c(c3)N=C(N)CC(C(=O)N(CCC)CCCNC3OC3OC3CCC3)=C4)cn2)c(F)c1F.

What is the InChIKey of [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is ZHPOKRXDGGXAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H84F4N6O18S/c1-3-15-70(16-5-14-66-58-60(88-58)86-47-6-4-7-47)59(73)45-37-43-9-8-42(38-48(43)69-49(65)39-45)44-10-11-46(67-40-44)41-68-50(71)12-17-76-19-21-78-23-25-80-27-29-82-31-33-84-35-36-85-34-32-83-30-28-81-26-24-79-22-20-77-18-13-51(72)87-56-52(61)54(63)57(89(2,74)75)55(64)53(56)62/h8-11,37-38,40,47,58,60,66H,2-7,12-36,39,41H2,1H3,(H2,65,69)(H,68,71)(H,74,75).

What are the key properties of [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

[2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1285.41 g/mol, XLogP of 5.27, 48 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 163402762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).