3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid

C24H30FN3O5 — CID 23729120

IUPAC3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)c1ccnn(Cc2ccccc2C(C)(C)C)c1=O
InChIInChI=1S/C24H30FN3O5/c1-5-16(22(32)27-19(12-21(30)31)20(29)13-25)17-10-11-26-28(23(17)33)14-15-8-6-7-9-18(15)24(2,3)4/h6-11,16,19H,5,12-14H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyQOHLMIQTDLNIIU-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.58
Rot. Bonds10

About 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid

3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid (PubChem CID 23729120) has the molecular formula C24H30FN3O5 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid
PubChem CID23729120
Molecular FormulaC24H30FN3O5
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)c1ccnn(Cc2ccccc2C(C)(C)C)c1=O
InChIInChI=1S/C24H30FN3O5/c1-5-16(22(32)27-19(12-21(30)31)20(29)13-25)17-10-11-26-28(23(17)33)14-15-8-6-7-9-18(15)24(2,3)4/h6-11,16,19H,5,12-14H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyQOHLMIQTDLNIIU-UHFFFAOYSA-N
XLogP2.58
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid (CID 23729120) is 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)CF)c1ccnn(Cc2ccccc2C(C)(C)C)c1=O.
What is the InChIKey of 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is QOHLMIQTDLNIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O5/c1-5-16(22(32)27-19(12-21(30)31)20(29)13-25)17-10-11-26-28(23(17)33)14-15-8-6-7-9-18(15)24(2,3)4/h6-11,16,19H,5,12-14H2,1-4H3,(H,27,32)(H,30,31).
What are the key properties of 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid?
3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 459.52 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 23729120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).