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

C49H63F4N5O10 — CID 155652850

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1
InChIInChI=1S/C49H63F4N5O10/c1-3-11-57(12-4-2)49(61)39-31-37-9-8-36(32-42(37)55-43(54)33-39)35-6-5-7-38(30-35)48(60)58-15-13-56(14-16-58)17-19-63-21-23-65-25-27-67-29-28-66-26-24-64-22-20-62-18-10-44(59)68-47-45(52)40(50)34-41(51)46(47)53/h5-9,30-32,34H,3-4,10-29,33H2,1-2H3,(H2,54,55)
InChIKeyLJMIBQPSXORTQI-UHFFFAOYSA-N
MW958.06 g/mol
LogP6.19
Rot. Bonds29

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[3-[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-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155652850) 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-[3-[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-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155652850
Molecular FormulaC49H63F4N5O10
Molecular Weight958.06 g/mol
Exact Mass957.45
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1
InChIInChI=1S/C49H63F4N5O10/c1-3-11-57(12-4-2)49(61)39-31-37-9-8-36(32-42(37)55-43(54)33-39)35-6-5-7-38(30-35)48(60)58-15-13-56(14-16-58)17-19-63-21-23-65-25-27-67-29-28-66-26-24-64-22-20-62-18-10-44(59)68-47-45(52)40(50)34-41(51)46(47)53/h5-9,30-32,34H,3-4,10-29,33H2,1-2H3,(H2,54,55)
InChIKeyLJMIBQPSXORTQI-UHFFFAOYSA-N
XLogP6.19
TPSA163.92 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.06
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[3-[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-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155652850) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[3-[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-[3-[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-[3-[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(-c3cccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is LJMIBQPSXORTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63F4N5O10/c1-3-11-57(12-4-2)49(61)39-31-37-9-8-36(32-42(37)55-43(54)33-39)35-6-5-7-38(30-35)48(60)58-15-13-56(14-16-58)17-19-63-21-23-65-25-27-67-29-28-66-26-24-64-22-20-62-18-10-44(59)68-47-45(52)40(50)34-41(51)46(47)53/h5-9,30-32,34H,3-4,10-29,33H2,1-2H3,(H2,54,55).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[3-[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-[3-[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-[3-[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 155652850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).