(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C59H82F4N6O15S — CID 155385716

IUPAC(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCCN(CC#CCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CN(C)C)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C59H82F4N6O15S/c1-5-13-68(59(71)49-36-48-12-11-47(38-53(48)65-54(64)39-49)46-9-8-10-50(37-46)85(72,73)69-42-45(43-69)41-66(2)3)15-7-6-14-67(4)16-17-74-18-19-75-20-21-76-22-23-77-24-25-78-26-27-79-28-29-80-30-31-81-32-33-82-34-35-83-44-55(70)84-58-56(62)51(60)40-52(61)57(58)63/h8-12,36-38,40,45H,5,13-35,39,41-44H2,1-4H3,(H2,64,65)
InChIKeyRSGKUJUIZLZDDX-UHFFFAOYSA-N
MW1223.39 g/mol
LogP4.81
Rot. Bonds43

About (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 155385716) has the molecular formula C59H82F4N6O15S and a molecular weight of 1223.39 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID155385716
Molecular FormulaC59H82F4N6O15S
Molecular Weight1223.39 g/mol
Exact Mass1222.55
IUPAC Name(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCCN(CC#CCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CN(C)C)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C59H82F4N6O15S/c1-5-13-68(59(71)49-36-48-12-11-47(38-53(48)65-54(64)39-49)46-9-8-10-50(37-46)85(72,73)69-42-45(43-69)41-66(2)3)15-7-6-14-67(4)16-17-74-18-19-75-20-21-76-22-23-77-24-25-78-26-27-79-28-29-80-30-31-81-32-33-82-34-35-83-44-55(70)84-58-56(62)51(60)40-52(61)57(58)63/h8-12,36-38,40,45H,5,13-35,39,41-44H2,1-4H3,(H2,64,65)
InChIKeyRSGKUJUIZLZDDX-UHFFFAOYSA-N
XLogP4.81
TPSA221.15 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds43
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 155385716) is (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is CCCN(CC#CCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CN(C)C)C4)c3)cc2N=C(N)C1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is RSGKUJUIZLZDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H82F4N6O15S/c1-5-13-68(59(71)49-36-48-12-11-47(38-53(48)65-54(64)39-49)46-9-8-10-50(37-46)85(72,73)69-42-45(43-69)41-66(2)3)15-7-6-14-67(4)16-17-74-18-19-75-20-21-76-22-23-77-24-25-78-26-27-79-28-29-80-30-31-81-32-33-82-34-35-83-44-55(70)84-58-56(62)51(60)40-52(61)57(58)63/h8-12,36-38,40,45H,5,13-35,39,41-44H2,1-4H3,(H2,64,65).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 1223.39 g/mol, XLogP of 4.81, 43 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-amino-8-[3-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]but-2-ynyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 155385716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).