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

C52H80F4N4O13 — CID 155397007

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)cc(F)c3F)cc2N=C(N)C1
InChIInChI=1S/C52H80F4N4O13/c1-4-13-60(14-5-2)52(62)43-38-42-11-10-41(37-46(42)58-47(57)39-43)9-7-6-8-15-59(3)16-18-64-20-22-66-24-26-68-28-30-70-32-34-72-36-35-71-33-31-69-29-27-67-25-23-65-21-19-63-17-12-48(61)73-51-49(55)44(53)40-45(54)50(51)56/h10-11,37-38,40H,4-9,12-36,39H2,1-3H3,(H2,57,58)
InChIKeyYEECQTQGSJLPQM-UHFFFAOYSA-N
MW1045.22 g/mol
LogP6.47
Rot. Bonds45

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

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155397007) has the molecular formula C52H80F4N4O13 and a molecular weight of 1045.22 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155397007
Molecular FormulaC52H80F4N4O13
Molecular Weight1045.22 g/mol
Exact Mass1044.57
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)cc(F)c3F)cc2N=C(N)C1
InChIInChI=1S/C52H80F4N4O13/c1-4-13-60(14-5-2)52(62)43-38-42-11-10-41(37-46(42)58-47(57)39-43)9-7-6-8-15-59(3)16-18-64-20-22-66-24-26-68-28-30-70-32-34-72-36-35-71-33-31-69-29-27-67-25-23-65-21-19-63-17-12-48(61)73-51-49(55)44(53)40-45(54)50(51)56/h10-11,37-38,40H,4-9,12-36,39H2,1-3H3,(H2,57,58)
InChIKeyYEECQTQGSJLPQM-UHFFFAOYSA-N
XLogP6.47
TPSA180.53 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.22
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155397007) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CCC)C(=O)C1=Cc2ccc(CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)cc(F)c3F)cc2N=C(N)C1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is YEECQTQGSJLPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80F4N4O13/c1-4-13-60(14-5-2)52(62)43-38-42-11-10-41(37-46(42)58-47(57)39-43)9-7-6-8-15-59(3)16-18-64-20-22-66-24-26-68-28-30-70-32-34-72-36-35-71-33-31-69-29-27-67-25-23-65-21-19-63-17-12-48(61)73-51-49(55)44(53)40-45(54)50(51)56/h10-11,37-38,40H,4-9,12-36,39H2,1-3H3,(H2,57,58).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1045.22 g/mol, XLogP of 6.47, 45 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155397007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).