(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C60H86F4N6O16S — CID 167111315

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)c(S(=O)(=O)N4CC(CN(C)C)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C60H86F4N6O16S/c1-5-13-69(14-6-2)60(73)49-35-47-9-7-45(36-52(47)67-54(65)38-49)46-8-10-48(53(37-46)87(74,75)70-42-44(43-70)41-68(3)4)40-66-55(71)11-15-76-17-19-78-21-23-80-25-27-82-29-31-84-33-34-85-32-30-83-28-26-81-24-22-79-20-18-77-16-12-56(72)86-59-57(63)50(61)39-51(62)58(59)64/h7-10,35-37,39,44H,5-6,11-34,38,40-43H2,1-4H3,(H2,65,67)(H,66,71)
InChIKeyFDSRTAQGOLAWEG-UHFFFAOYSA-N
MW1255.43 g/mol
LogP5.68
Rot. Bonds46

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 167111315) has the molecular formula C60H86F4N6O16S and a molecular weight of 1255.43 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID167111315
Molecular FormulaC60H86F4N6O16S
Molecular Weight1255.43 g/mol
Exact Mass1254.58
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)c(S(=O)(=O)N4CC(CN(C)C)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C60H86F4N6O16S/c1-5-13-69(14-6-2)60(73)49-35-47-9-7-45(36-52(47)67-54(65)38-49)46-8-10-48(53(37-46)87(74,75)70-42-44(43-70)41-68(3)4)40-66-55(71)11-15-76-17-19-78-21-23-80-25-27-82-29-31-84-33-34-85-32-30-83-28-26-81-24-22-79-20-18-77-16-12-56(72)86-59-57(63)50(61)39-51(62)58(59)64/h7-10,35-37,39,44H,5-6,11-34,38,40-43H2,1-4H3,(H2,65,67)(H,66,71)
InChIKeyFDSRTAQGOLAWEG-UHFFFAOYSA-N
XLogP5.68
TPSA247.01 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds46
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.43
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 167111315) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)c(S(=O)(=O)N4CC(CN(C)C)C4)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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is FDSRTAQGOLAWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86F4N6O16S/c1-5-13-69(14-6-2)60(73)49-35-47-9-7-45(36-52(47)67-54(65)38-49)46-8-10-48(53(37-46)87(74,75)70-42-44(43-70)41-68(3)4)40-66-55(71)11-15-76-17-19-78-21-23-80-25-27-82-29-31-84-33-34-85-32-30-83-28-26-81-24-22-79-20-18-77-16-12-56(72)86-59-57(63)50(61)39-51(62)58(59)64/h7-10,35-37,39,44H,5-6,11-34,38,40-43H2,1-4H3,(H2,65,67)(H,66,71).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1255.43 g/mol, XLogP of 5.68, 46 rotatable bonds, 2 hydrogen bond donors, and 19 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-[3-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 167111315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).