(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[[2-amino-8-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C61H81F4N5O16S — CID 155385952

IUPAC(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[[2-amino-8-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCC(c1cccc(S(=O)(=O)N2CC(CO)C2)c1)c1ccc2c(c1)N=C(N)CC(C(=O)NCc1ccc(CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)Oc3c(F)c(F)cc(F)c3F)cc1)=C2
InChIInChI=1S/C61H81F4N5O16S/c1-3-52(47-5-4-6-51(34-47)87(74,75)70-40-46(41-70)42-71)48-11-12-49-33-50(36-56(66)68-55(49)35-48)61(73)67-38-44-7-9-45(10-8-44)39-69(2)13-14-76-15-16-77-17-18-78-19-20-79-21-22-80-23-24-81-25-26-82-27-28-83-29-30-84-31-32-85-43-57(72)86-60-58(64)53(62)37-54(63)59(60)65/h4-12,33-35,37,46,52,71H,3,13-32,36,38-43H2,1-2H3,(H2,66,68)(H,67,73)
InChIKeySKRTTWGPQLYZIA-UHFFFAOYSA-N
MW1248.40 g/mol
LogP5.69
Rot. Bonds44

About (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[[2-amino-8-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 155385952) has the molecular formula C61H81F4N5O16S and a molecular weight of 1248.40 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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID155385952
Molecular FormulaC61H81F4N5O16S
Molecular Weight1248.40 g/mol
Exact Mass1247.53
IUPAC Name(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[[2-amino-8-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCC(c1cccc(S(=O)(=O)N2CC(CO)C2)c1)c1ccc2c(c1)N=C(N)CC(C(=O)NCc1ccc(CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)Oc3c(F)c(F)cc(F)c3F)cc1)=C2
InChIInChI=1S/C61H81F4N5O16S/c1-3-52(47-5-4-6-51(34-47)87(74,75)70-40-46(41-70)42-71)48-11-12-49-33-50(36-56(66)68-55(49)35-48)61(73)67-38-44-7-9-45(10-8-44)39-69(2)13-14-76-15-16-77-17-18-78-19-20-79-21-22-80-23-24-81-25-26-82-27-28-83-29-30-84-31-32-85-43-57(72)86-60-58(64)53(62)37-54(63)59(60)65/h4-12,33-35,37,46,52,71H,3,13-32,36,38-43H2,1-2H3,(H2,66,68)(H,67,73)
InChIKeySKRTTWGPQLYZIA-UHFFFAOYSA-N
XLogP5.69
TPSA246.93 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.40
LogP ≤ 55.69
H-Bond Donors ≤ 53
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) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[[2-amino-8-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 155385952) is (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[[2-amino-8-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is CCC(c1cccc(S(=O)(=O)N2CC(CO)C2)c1)c1ccc2c(c1)N=C(N)CC(C(=O)NCc1ccc(CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)Oc3c(F)c(F)cc(F)c3F)cc1)=C2.
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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is SKRTTWGPQLYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H81F4N5O16S/c1-3-52(47-5-4-6-51(34-47)87(74,75)70-40-46(41-70)42-71)48-11-12-49-33-50(36-56(66)68-55(49)35-48)61(73)67-38-44-7-9-45(10-8-44)39-69(2)13-14-76-15-16-77-17-18-78-19-20-79-21-22-80-23-24-81-25-26-82-27-28-83-29-30-84-31-32-85-43-57(72)86-60-58(64)53(62)37-54(63)59(60)65/h4-12,33-35,37,46,52,71H,3,13-32,36,38-43H2,1-2H3,(H2,66,68)(H,67,73).
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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 1248.40 g/mol, XLogP of 5.69, 44 rotatable bonds, 3 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-[1-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]propyl]-3H-1-benzazepine-4-carbonyl]amino]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 155385952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).