3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

C28H42N8O2S — CID 143110708

About 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (PubChem CID 143110708) has the molecular formula C28H42N8O2S and a molecular weight of 554.77 g/mol. Its IUPAC name is 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• PubChem CID: 143110708
• Molecular Formula: C28H42N8O2S
• Molecular Weight: 554.77 g/mol
• Exact Mass: 554.32
• IUPAC Name: 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• SMILES: C=C(N/C(=N/C)N(C)C)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)ccc1C
• InChI: InChI=1S/C28H42N8O2S/c1-17-11-12-19(13-24(17)36(30)16-21(29)18(2)32-27(31-6)35(7)8)26(37)33-22-14-20(28(3,4)5)15-23(34-39-10)25(22)38-9/h11-16,34H,2,29-30H2,1,3-10H3,(H,31,32)(H,33,37)/b21-16-
• InChIKey: KUMDDYSZLYSJDQ-PGMHBOJBSA-N
• XLogP: 4.37
• TPSA: 133.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.77
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (CID 143110708) is 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is C=C(N/C(=N/C)N(C)C)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)ccc1C.

What is the InChIKey of 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The InChIKey is KUMDDYSZLYSJDQ-PGMHBOJBSA-N. The full InChI is InChI=1S/C28H42N8O2S/c1-17-11-12-19(13-24(17)36(30)16-21(29)18(2)32-27(31-6)35(7)8)26(37)33-22-14-20(28(3,4)5)15-23(34-39-10)25(22)38-9/h11-16,34H,2,29-30H2,1,3-10H3,(H,31,32)(H,33,37)/b21-16-.

What are the key properties of 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide has a molecular weight of 554.77 g/mol, XLogP of 4.37, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is sourced from PubChem (CID 143110708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).