(2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid

C28H32N4O3 — CID 67347585

IUPAC(2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid
SMILESCCCCCc1ccc(Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)nn2)cc1
InChIInChI=1S/C28H32N4O3/c1-4-5-6-7-19-8-12-22(13-9-19)29-25-15-14-24(30-31-25)20-10-11-21-17-32(27(33)23(21)16-20)26(18(2)3)28(34)35/h8-16,18,26H,4-7,17H2,1-3H3,(H,29,31)(H,34,35)/t26-/m0/s1
InChIKeyTUSZJZYLQKMTHP-SANMLTNESA-N
MW472.59 g/mol
LogP5.68
Rot. Bonds10

About (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid

(2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67347585) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid
PubChem CID67347585
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name(2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid
SMILESCCCCCc1ccc(Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)nn2)cc1
InChIInChI=1S/C28H32N4O3/c1-4-5-6-7-19-8-12-22(13-9-19)29-25-15-14-24(30-31-25)20-10-11-21-17-32(27(33)23(21)16-20)26(18(2)3)28(34)35/h8-16,18,26H,4-7,17H2,1-3H3,(H,29,31)(H,34,35)/t26-/m0/s1
InChIKeyTUSZJZYLQKMTHP-SANMLTNESA-N
XLogP5.68
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid (CID 67347585) is (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid is CCCCCc1ccc(Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)nn2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is TUSZJZYLQKMTHP-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N4O3/c1-4-5-6-7-19-8-12-22(13-9-19)29-25-15-14-24(30-31-25)20-10-11-21-17-32(27(33)23(21)16-20)26(18(2)3)28(34)35/h8-16,18,26H,4-7,17H2,1-3H3,(H,29,31)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid?
(2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 472.59 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-oxo-5-[6-(4-pentylanilino)pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67347585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).