4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C61H86F4N6O22S2 — CID 167111353

IUPAC4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCON(CCCNC(O)OC1CCC1)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C61H86F4N6O22S2/c1-2-91-71(15-5-14-67-61(75)92-48-7-4-8-48)60(74)47-36-46-11-10-45(38-50(46)69-51(66)39-47)44-6-3-9-49(37-44)94(76,77)70-41-43(42-70)40-68-52(72)12-16-81-18-20-83-22-24-85-26-28-87-30-32-89-34-35-90-33-31-88-29-27-86-25-23-84-21-19-82-17-13-53(73)93-58-54(62)56(64)59(95(78,79)80)57(65)55(58)63/h3,6,9-11,36-38,43,48,61,67,75H,2,4-5,7-8,12-35,39-42H2,1H3,(H2,66,69)(H,68,72)(H,78,79,80)
InChIKeyIKDARAIVBKMHHF-UHFFFAOYSA-N
MW1395.50 g/mol
LogP3.83
Rot. Bonds50

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 167111353) has the molecular formula C61H86F4N6O22S2 and a molecular weight of 1395.50 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID167111353
Molecular FormulaC61H86F4N6O22S2
Molecular Weight1395.50 g/mol
Exact Mass1394.52
IUPAC Name4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCON(CCCNC(O)OC1CCC1)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C61H86F4N6O22S2/c1-2-91-71(15-5-14-67-61(75)92-48-7-4-8-48)60(74)47-36-46-11-10-45(38-50(46)69-51(66)39-47)44-6-3-9-49(37-44)94(76,77)70-41-43(42-70)40-68-52(72)12-16-81-18-20-83-22-24-85-26-28-87-30-32-89-34-35-90-33-31-88-29-27-86-25-23-84-21-19-82-17-13-53(73)93-58-54(62)56(64)59(95(78,79)80)57(65)55(58)63/h3,6,9-11,36-38,43,48,61,67,75H,2,4-5,7-8,12-35,39-42H2,1H3,(H2,66,69)(H,68,72)(H,78,79,80)
InChIKeyIKDARAIVBKMHHF-UHFFFAOYSA-N
XLogP3.83
TPSA348.86 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds50
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001395.50
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 167111353) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCON(CCCNC(O)OC1CCC1)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)C4)c3)cc2N=C(N)C1.
What is the InChIKey of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is IKDARAIVBKMHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H86F4N6O22S2/c1-2-91-71(15-5-14-67-61(75)92-48-7-4-8-48)60(74)47-36-46-11-10-45(38-50(46)69-51(66)39-47)44-6-3-9-49(37-44)94(76,77)70-41-43(42-70)40-68-52(72)12-16-81-18-20-83-22-24-85-26-28-87-30-32-89-34-35-90-33-31-88-29-27-86-25-23-84-21-19-82-17-13-53(73)93-58-54(62)56(64)59(95(78,79)80)57(65)55(58)63/h3,6,9-11,36-38,43,48,61,67,75H,2,4-5,7-8,12-35,39-42H2,1H3,(H2,66,69)(H,68,72)(H,78,79,80).
What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 1395.50 g/mol, XLogP of 3.83, 50 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[3-[[cyclobutyloxy(hydroxy)methyl]amino]propyl-ethoxycarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 167111353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).