2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C28H30N4O4 — CID 67306462

IUPAC2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)nn3)cc2C1=O
InChIInChI=1S/C28H30N4O4/c1-16(2)24(27(35)36)32-15-19-7-6-18(14-21(19)26(32)34)22-12-13-23(31-30-22)29-25(33)17-8-10-20(11-9-17)28(3,4)5/h6-14,16,24H,15H2,1-5H3,(H,35,36)(H,29,31,33)
InChIKeyFQILWWPPSJWQLD-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.76
Rot. Bonds6

About 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67306462) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67306462
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)nn3)cc2C1=O
InChIInChI=1S/C28H30N4O4/c1-16(2)24(27(35)36)32-15-19-7-6-18(14-21(19)26(32)34)22-12-13-23(31-30-22)29-25(33)17-8-10-20(11-9-17)28(3,4)5/h6-14,16,24H,15H2,1-5H3,(H,35,36)(H,29,31,33)
InChIKeyFQILWWPPSJWQLD-UHFFFAOYSA-N
XLogP4.76
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67306462) is 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)nn3)cc2C1=O.
What is the InChIKey of 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is FQILWWPPSJWQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-16(2)24(27(35)36)32-15-19-7-6-18(14-21(19)26(32)34)22-12-13-23(31-30-22)29-25(33)17-8-10-20(11-9-17)28(3,4)5/h6-14,16,24H,15H2,1-5H3,(H,35,36)(H,29,31,33).
What are the key properties of 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 486.57 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67306462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).