(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C49H63F4N5O10 — CID 155652830

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155652830) has the molecular formula C49H63F4N5O10 and a molecular weight of 958.06 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 155652830
• Molecular Formula: C49H63F4N5O10
• Molecular Weight: 958.06 g/mol
• Exact Mass: 957.45
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)cc3)cc2N=C(N)C1
• InChI: InChI=1S/C49H63F4N5O10/c1-3-12-57(13-4-2)49(61)39-31-38-10-9-37(32-42(38)55-43(54)33-39)35-5-7-36(8-6-35)48(60)58-16-14-56(15-17-58)18-20-63-22-24-65-26-28-67-30-29-66-27-25-64-23-21-62-19-11-44(59)68-47-45(52)40(50)34-41(51)46(47)53/h5-10,31-32,34H,3-4,11-30,33H2,1-2H3,(H2,54,55)
• InChIKey: ZSFBTKHAAUSLOW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 163.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.06
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155652830) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)cc3)cc2N=C(N)C1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is ZSFBTKHAAUSLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63F4N5O10/c1-3-12-57(13-4-2)49(61)39-31-38-10-9-37(32-42(38)55-43(54)33-39)35-5-7-36(8-6-35)48(60)58-16-14-56(15-17-58)18-20-63-22-24-65-26-28-67-30-29-66-27-25-64-23-21-62-19-11-44(59)68-47-45(52)40(50)34-41(51)46(47)53/h5-10,31-32,34H,3-4,11-30,33H2,1-2H3,(H2,54,55).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 958.06 g/mol, XLogP of 6.19, 29 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155652830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).