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

C58H83F4N5O16S — CID 155385818

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)c(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C58H83F4N5O16S/c1-4-11-66(12-5-2)58(70)48-34-46-8-6-44(35-51(46)64-53(63)37-48)45-7-9-47(52(36-45)84(71,72)67-39-43(40-67)42-68)41-65(3)13-15-74-17-19-76-21-23-78-25-27-80-29-31-82-33-32-81-30-28-79-26-24-77-22-20-75-18-16-73-14-10-54(69)83-57-55(61)49(59)38-50(60)56(57)62/h6-9,34-36,38,43,68H,4-5,10-33,37,39-42H2,1-3H3,(H2,63,64)
InChIKeyKVCSTRNNZRWROD-UHFFFAOYSA-N
MW1214.38 g/mol
LogP5.54
Rot. Bonds45

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155385818) has the molecular formula C58H83F4N5O16S and a molecular weight of 1214.38 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155385818
Molecular FormulaC58H83F4N5O16S
Molecular Weight1214.38 g/mol
Exact Mass1213.55
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)c(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C58H83F4N5O16S/c1-4-11-66(12-5-2)58(70)48-34-46-8-6-44(35-51(46)64-53(63)37-48)45-7-9-47(52(36-45)84(71,72)67-39-43(40-67)42-68)41-65(3)13-15-74-17-19-76-21-23-78-25-27-80-29-31-82-33-32-81-30-28-79-26-24-77-22-20-75-18-16-73-14-10-54(69)83-57-55(61)49(59)38-50(60)56(57)62/h6-9,34-36,38,43,68H,4-5,10-33,37,39-42H2,1-3H3,(H2,63,64)
InChIKeyKVCSTRNNZRWROD-UHFFFAOYSA-N
XLogP5.54
TPSA238.14 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.38
LogP ≤ 55.54
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-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155385818) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)c(S(=O)(=O)N4CC(CO)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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is KVCSTRNNZRWROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H83F4N5O16S/c1-4-11-66(12-5-2)58(70)48-34-46-8-6-44(35-51(46)64-53(63)37-48)45-7-9-47(52(36-45)84(71,72)67-39-43(40-67)42-68)41-65(3)13-15-74-17-19-76-21-23-78-25-27-80-29-31-82-33-32-81-30-28-79-26-24-77-22-20-75-18-16-73-14-10-54(69)83-57-55(61)49(59)38-50(60)56(57)62/h6-9,34-36,38,43,68H,4-5,10-33,37,39-42H2,1-3H3,(H2,63,64).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1214.38 g/mol, XLogP of 5.54, 45 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-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155385818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).