3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid

C26H28BrFN4O4 — CID 59028404

IUPAC3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid
SMILESN/C(=N\C(CC(=O)O)C1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C26H28BrFN4O4/c27-18-12-16(24-17(13-18)8-11-36-24)4-5-19-20(2-1-3-21(19)28)25(35)32-26(29)31-22(14-23(33)34)15-6-9-30-10-7-15/h1-3,8,11-13,15,22,30H,4-7,9-10,14H2,(H,33,34)(H3,29,31,32,35)
InChIKeyGDRJTFMUZIQUFR-UHFFFAOYSA-N
MW559.44 g/mol
LogP4.01
Rot. Bonds8

About 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid

3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid (PubChem CID 59028404) has the molecular formula C26H28BrFN4O4 and a molecular weight of 559.44 g/mol. Its IUPAC name is 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid
PubChem CID59028404
Molecular FormulaC26H28BrFN4O4
Molecular Weight559.44 g/mol
Exact Mass558.13
IUPAC Name3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid
SMILESN/C(=N\C(CC(=O)O)C1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C26H28BrFN4O4/c27-18-12-16(24-17(13-18)8-11-36-24)4-5-19-20(2-1-3-21(19)28)25(35)32-26(29)31-22(14-23(33)34)15-6-9-30-10-7-15/h1-3,8,11-13,15,22,30H,4-7,9-10,14H2,(H,33,34)(H3,29,31,32,35)
InChIKeyGDRJTFMUZIQUFR-UHFFFAOYSA-N
XLogP4.01
TPSA129.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.44
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid?
The IUPAC name of 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid (CID 59028404) is 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid.
What is the SMILES notation for 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid?
The canonical SMILES for 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid is N/C(=N\C(CC(=O)O)C1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12.
What is the InChIKey of 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid?
The InChIKey is GDRJTFMUZIQUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN4O4/c27-18-12-16(24-17(13-18)8-11-36-24)4-5-19-20(2-1-3-21(19)28)25(35)32-26(29)31-22(14-23(33)34)15-6-9-30-10-7-15/h1-3,8,11-13,15,22,30H,4-7,9-10,14H2,(H,33,34)(H3,29,31,32,35).
What are the key properties of 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid?
3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid has a molecular weight of 559.44 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid is sourced from PubChem (CID 59028404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).