(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate

C39H43F4N5O9S — CID 155652820

About (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate (PubChem CID 155652820) has the molecular formula C39H43F4N5O9S and a molecular weight of 833.86 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate
• PubChem CID: 155652820
• Molecular Formula: C39H43F4N5O9S
• Molecular Weight: 833.86 g/mol
• Exact Mass: 833.27
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate
• SMILES: CCCN(CCCNC(=O)OCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C39H43F4N5O9S/c1-2-11-47(12-4-10-45-39(52)56-15-14-55-13-9-34(50)57-37-35(42)30(40)20-31(41)36(37)43)38(51)28-16-27-8-7-26(18-32(27)46-33(44)19-28)25-5-3-6-29(17-25)58(53,54)48-21-24(22-48)23-49/h3,5-8,16-18,20,24,49H,2,4,9-15,19,21-23H2,1H3,(H2,44,46)(H,45,52)
• InChIKey: DMSKEESNRCMPNU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 190.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.86
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate (CID 155652820) is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate is CCCN(CCCNC(=O)OCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate?

The InChIKey is DMSKEESNRCMPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F4N5O9S/c1-2-11-47(12-4-10-45-39(52)56-15-14-55-13-9-34(50)57-37-35(42)30(40)20-31(41)36(37)43)38(51)28-16-27-8-7-26(18-32(27)46-33(44)19-28)25-5-3-6-29(17-25)58(53,54)48-21-24(22-48)23-49/h3,5-8,16-18,20,24,49H,2,4,9-15,19,21-23H2,1H3,(H2,44,46)(H,45,52).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate has a molecular weight of 833.86 g/mol, XLogP of 4.67, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate is sourced from PubChem (CID 155652820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).