(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C45H56F4N4O10 — CID 155397082

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)cc3)ccc2N=C(N)C1
InChIInChI=1S/C45H56F4N4O10/c1-3-13-53(14-4-2)45(56)35-28-34-27-33(9-10-38(34)52-39(50)29-35)31-5-7-32(8-6-31)44(55)51-12-16-58-18-20-60-22-24-62-26-25-61-23-21-59-19-17-57-15-11-40(54)63-43-41(48)36(46)30-37(47)42(43)49/h5-10,27-28,30H,3-4,11-26,29H2,1-2H3,(H2,50,52)(H,51,55)
InChIKeySHUOCBNWECBIQP-UHFFFAOYSA-N
MW888.95 g/mol
LogP6.16
Rot. Bonds29

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155397082) has the molecular formula C45H56F4N4O10 and a molecular weight of 888.95 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155397082
Molecular FormulaC45H56F4N4O10
Molecular Weight888.95 g/mol
Exact Mass888.39
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)cc3)ccc2N=C(N)C1
InChIInChI=1S/C45H56F4N4O10/c1-3-13-53(14-4-2)45(56)35-28-34-27-33(9-10-38(34)52-39(50)29-35)31-5-7-32(8-6-31)44(55)51-12-16-58-18-20-60-22-24-62-26-25-61-23-21-59-19-17-57-15-11-40(54)63-43-41(48)36(46)30-37(47)42(43)49/h5-10,27-28,30H,3-4,11-26,29H2,1-2H3,(H2,50,52)(H,51,55)
InChIKeySHUOCBNWECBIQP-UHFFFAOYSA-N
XLogP6.16
TPSA169.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.95
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3,5,6-tetrafluorophenyl) 4-[2-[[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamoyloxy]ethyldisulfanyl]pentanoate
CID 137511381
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[3-[[2-amino-8-(phenylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155385691
ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate
CID 155385840
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155396983
(2,3,5,6-tetrafluorophenyl) 4-[4-[4-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
CID 155397003
ethyl 2-amino-8-[3-[[3-[3,3-dimethyl-4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butoxy]-3-methylbutyl]carbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate
CID 155397006
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155397007
ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate
CID 155406927
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155652830
ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate
CID 155652842
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155652850
(2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
CID 155742562

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155397082) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]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-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CCC)C(=O)C1=Cc2cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)cc3)ccc2N=C(N)C1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is SHUOCBNWECBIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56F4N4O10/c1-3-13-53(14-4-2)45(56)35-28-34-27-33(9-10-38(34)52-39(50)29-35)31-5-7-32(8-6-31)44(55)51-12-16-58-18-20-60-22-24-62-26-25-61-23-21-59-19-17-57-15-11-40(54)63-43-41(48)36(46)30-37(47)42(43)49/h5-10,27-28,30H,3-4,11-26,29H2,1-2H3,(H2,50,52)(H,51,55).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 888.95 g/mol, XLogP of 6.16, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155397082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).