4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C34H39N5O4 — CID 66894961

About 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 66894961) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• PubChem CID: 66894961
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• SMILES: CCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)nc(Nc2ccc(C(=O)C(O)CNC)cc2)c1=O
• InChI: InChI=1S/C34H39N5O4/c1-7-39-20-28(37-31(33(39)43)36-25-17-13-22(14-18-25)30(41)29(40)19-35-6)26-9-8-10-27(21(26)2)38-32(42)23-11-15-24(16-12-23)34(3,4)5/h8-18,20,29,35,40H,7,19H2,1-6H3,(H,36,37)(H,38,42)
• InChIKey: ZQFZLQMLDHXVBD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 66894961) is 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is CCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)nc(Nc2ccc(C(=O)C(O)CNC)cc2)c1=O.

What is the InChIKey of 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The InChIKey is ZQFZLQMLDHXVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-7-39-20-28(37-31(33(39)43)36-25-17-13-22(14-18-25)30(41)29(40)19-35-6)26-9-8-10-27(21(26)2)38-32(42)23-11-15-24(16-12-23)34(3,4)5/h8-18,20,29,35,40H,7,19H2,1-6H3,(H,36,37)(H,38,42).

What are the key properties of 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 581.72 g/mol, XLogP of 5.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 66894961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).