tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate

C44H56N6O7 — CID 163268624

About tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate (PubChem CID 163268624) has the molecular formula C44H56N6O7 and a molecular weight of 780.97 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate
• PubChem CID: 163268624
• Molecular Formula: C44H56N6O7
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.42
• IUPAC Name: tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCN(CCOCCOCC(=O)OC(C)(C)C)CC3)cc2)n1
• InChI: InChI=1S/C44H56N6O7/c1-30-35(10-9-11-36(30)47-40(52)31-12-16-33(17-13-31)43(2,3)4)37-28-48(8)42(54)39(46-37)45-34-18-14-32(15-19-34)41(53)50-22-20-49(21-23-50)24-25-55-26-27-56-29-38(51)57-44(5,6)7/h9-19,28H,20-27,29H2,1-8H3,(H,45,46)(H,47,52)
• InChIKey: HQDFDBJALVIPJV-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate (CID 163268624) is tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCN(CCOCCOCC(=O)OC(C)(C)C)CC3)cc2)n1.

What is the InChIKey of tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate?

The InChIKey is HQDFDBJALVIPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N6O7/c1-30-35(10-9-11-36(30)47-40(52)31-12-16-33(17-13-31)43(2,3)4)37-28-48(8)42(54)39(46-37)45-34-18-14-32(15-19-34)41(53)50-22-20-49(21-23-50)24-25-55-26-27-56-29-38(51)57-44(5,6)7/h9-19,28H,20-27,29H2,1-8H3,(H,45,46)(H,47,52).

What are the key properties of tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate?

tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate has a molecular weight of 780.97 g/mol, XLogP of 6.18, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate is sourced from PubChem (CID 163268624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).