methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C29H32N4O4 — CID 53302766

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

methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 53302766) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
• PubChem CID: 53302766
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
• SMILES: COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)nn3)cc2C1=O
• InChI: InChI=1S/C29H32N4O4/c1-17(2)25(28(36)37-6)33-16-20-8-7-19(15-22(20)27(33)35)23-13-14-24(32-31-23)30-26(34)18-9-11-21(12-10-18)29(3,4)5/h7-15,17,25H,16H2,1-6H3,(H,30,32,34)/t25-/m0/s1
• InChIKey: JFWBPVQAGOWDNU-VWLOTQADSA-N
• XLogP: 4.85
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 53302766) is methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)nn3)cc2C1=O.

What is the InChIKey of methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The InChIKey is JFWBPVQAGOWDNU-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-17(2)25(28(36)37-6)33-16-20-8-7-19(15-22(20)27(33)35)23-13-14-24(32-31-23)30-26(34)18-9-11-21(12-10-18)29(3,4)5/h7-15,17,25H,16H2,1-6H3,(H,30,32,34)/t25-/m0/s1.

What are the key properties of methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 500.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[5-[6-[(4-tert-butylbenzoyl)amino]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 53302766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).