(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C62H90F4N6O17S — CID 155385925

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C62H90F4N6O17S/c1-6-15-71(16-8-14-68-61(75)89-62(2,3)4)60(74)50-38-49-12-11-48(40-54(49)69-55(67)41-50)47-9-7-10-51(39-47)90(76,77)72-44-46(45-72)43-70(5)17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-36-86-34-32-84-30-28-82-26-24-80-22-20-78-18-13-56(73)88-59-57(65)52(63)42-53(64)58(59)66/h7,9-12,38-40,42,46H,6,8,13-37,41,43-45H2,1-5H3,(H2,67,69)(H,68,75)
InChIKeyYWPIZDXTUCAHJH-UHFFFAOYSA-N
MW1299.49 g/mol
LogP6.55
Rot. Bonds46

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155385925) has the molecular formula C62H90F4N6O17S and a molecular weight of 1299.49 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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155385925
Molecular FormulaC62H90F4N6O17S
Molecular Weight1299.49 g/mol
Exact Mass1298.60
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C62H90F4N6O17S/c1-6-15-71(16-8-14-68-61(75)89-62(2,3)4)60(74)50-38-49-12-11-48(40-54(49)69-55(67)41-50)47-9-7-10-51(39-47)90(76,77)72-44-46(45-72)43-70(5)17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-36-86-34-32-84-30-28-82-26-24-80-22-20-78-18-13-56(73)88-59-57(65)52(63)42-53(64)58(59)66/h7,9-12,38-40,42,46H,6,8,13-37,41,43-45H2,1-5H3,(H2,67,69)(H,68,75)
InChIKeyYWPIZDXTUCAHJH-UHFFFAOYSA-N
XLogP6.55
TPSA256.24 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds46
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.49
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155385925) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[3-[2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)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-[2-[[1-[3-[2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is YWPIZDXTUCAHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H90F4N6O17S/c1-6-15-71(16-8-14-68-61(75)89-62(2,3)4)60(74)50-38-49-12-11-48(40-54(49)69-55(67)41-50)47-9-7-10-51(39-47)90(76,77)72-44-46(45-72)43-70(5)17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-36-86-34-32-84-30-28-82-26-24-80-22-20-78-18-13-56(73)88-59-57(65)52(63)42-53(64)58(59)66/h7,9-12,38-40,42,46H,6,8,13-37,41,43-45H2,1-5H3,(H2,67,69)(H,68,75).
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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1299.49 g/mol, XLogP of 6.55, 46 rotatable bonds, 2 hydrogen bond donors, and 20 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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155385925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).