3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid

C28H24N4O5 — CID 67306517

IUPAC3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ncc(-c5ccccc5)o4)cn3)cc2C1=O
InChIInChI=1S/C28H24N4O5/c1-16(2)24(28(35)36)32-15-19-9-8-18(12-21(19)27(32)34)22-11-10-20(13-29-22)31-25(33)26-30-14-23(37-26)17-6-4-3-5-7-17/h3-14,16,24H,15H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyTYNXWWRQWHQHFF-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.72
Rot. Bonds7

About 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid

3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67306517) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid
PubChem CID67306517
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ncc(-c5ccccc5)o4)cn3)cc2C1=O
InChIInChI=1S/C28H24N4O5/c1-16(2)24(28(35)36)32-15-19-9-8-18(12-21(19)27(32)34)22-11-10-20(13-29-22)31-25(33)26-30-14-23(37-26)17-6-4-3-5-7-17/h3-14,16,24H,15H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyTYNXWWRQWHQHFF-UHFFFAOYSA-N
XLogP4.72
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid (CID 67306517) is 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ncc(-c5ccccc5)o4)cn3)cc2C1=O.
What is the InChIKey of 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is TYNXWWRQWHQHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-16(2)24(28(35)36)32-15-19-9-8-18(12-21(19)27(32)34)22-11-10-20(13-29-22)31-25(33)26-30-14-23(37-26)17-6-4-3-5-7-17/h3-14,16,24H,15H2,1-2H3,(H,31,33)(H,35,36).
What are the key properties of 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 496.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-5-[5-[(5-phenyl-1,3-oxazole-2-carbonyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67306517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).