3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid

C27H28N4O5 — CID 146224609

IUPAC3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)C(COc1ccc(-c2cc3ccccc3o2)cn1)Nc1ccc(C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C27H28N4O5/c1-17(2)21(31-24-9-7-20(15-29-24)27(34)28-12-11-26(32)33)16-35-25-10-8-19(14-30-25)23-13-18-5-3-4-6-22(18)36-23/h3-10,13-15,17,21H,11-12,16H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)
InChIKeyWDBSOPKAMMWFRY-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.61
Rot. Bonds11

About 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 146224609) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID146224609
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)C(COc1ccc(-c2cc3ccccc3o2)cn1)Nc1ccc(C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C27H28N4O5/c1-17(2)21(31-24-9-7-20(15-29-24)27(34)28-12-11-26(32)33)16-35-25-10-8-19(14-30-25)23-13-18-5-3-4-6-22(18)36-23/h3-10,13-15,17,21H,11-12,16H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)
InChIKeyWDBSOPKAMMWFRY-UHFFFAOYSA-N
XLogP4.61
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid (CID 146224609) is 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid is CC(C)C(COc1ccc(-c2cc3ccccc3o2)cn1)Nc1ccc(C(=O)NCCC(=O)O)cn1.
What is the InChIKey of 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is WDBSOPKAMMWFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-17(2)21(31-24-9-7-20(15-29-24)27(34)28-12-11-26(32)33)16-35-25-10-8-19(14-30-25)23-13-18-5-3-4-6-22(18)36-23/h3-10,13-15,17,21H,11-12,16H2,1-2H3,(H,28,34)(H,29,31)(H,32,33).
What are the key properties of 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?
3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 488.54 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 146224609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).