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

C58H83F4N5O15S — CID 155397091

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CCC(N(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1
InChIInChI=1S/C58H83F4N5O15S/c1-4-14-66(15-5-2)58(69)47-39-46-10-9-45(41-52(46)64-53(63)42-47)44-7-6-8-49(40-44)83(70,71)67-16-11-48(12-17-67)65(3)18-20-73-22-24-75-26-28-77-30-32-79-34-36-81-38-37-80-35-33-78-31-29-76-27-25-74-23-21-72-19-13-54(68)82-57-55(61)50(59)43-51(60)56(57)62/h6-10,39-41,43,48H,4-5,11-38,42H2,1-3H3,(H2,63,64)
InChIKeyPHYZEHDWRMUPDB-UHFFFAOYSA-N
MW1198.38 g/mol
LogP6.58
Rot. Bonds43

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-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-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155397091) has the molecular formula C58H83F4N5O15S and a molecular weight of 1198.38 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-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-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155397091
Molecular FormulaC58H83F4N5O15S
Molecular Weight1198.38 g/mol
Exact Mass1197.55
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CCC(N(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1
InChIInChI=1S/C58H83F4N5O15S/c1-4-14-66(15-5-2)58(69)47-39-46-10-9-45(41-52(46)64-53(63)42-47)44-7-6-8-49(40-44)83(70,71)67-16-11-48(12-17-67)65(3)18-20-73-22-24-75-26-28-77-30-32-79-34-36-81-38-37-80-35-33-78-31-29-76-27-25-74-23-21-72-19-13-54(68)82-57-55(61)50(59)43-51(60)56(57)62/h6-10,39-41,43,48H,4-5,11-38,42H2,1-3H3,(H2,63,64)
InChIKeyPHYZEHDWRMUPDB-UHFFFAOYSA-N
XLogP6.58
TPSA217.91 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.38
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-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-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-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-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155397091) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-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-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-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-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CCC(N(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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-[2-[2-[2-[2-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is PHYZEHDWRMUPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H83F4N5O15S/c1-4-14-66(15-5-2)58(69)47-39-46-10-9-45(41-52(46)64-53(63)42-47)44-7-6-8-49(40-44)83(70,71)67-16-11-48(12-17-67)65(3)18-20-73-22-24-75-26-28-77-30-32-79-34-36-81-38-37-80-35-33-78-31-29-76-27-25-74-23-21-72-19-13-54(68)82-57-55(61)50(59)43-51(60)56(57)62/h6-10,39-41,43,48H,4-5,11-38,42H2,1-3H3,(H2,63,64).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-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-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1198.38 g/mol, XLogP of 6.58, 43 rotatable bonds, 1 hydrogen bond donors, and 18 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-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylpiperidin-4-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155397091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).