3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate

C27H32N6O4 — CID 90992558

About 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate

3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate (PubChem CID 90992558) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate
• PubChem CID: 90992558
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate
• SMILES: CC(C)CNC(=O)OCCCNC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N
• InChI: InChI=1S/C27H32N6O4/c1-18(2)15-32-27(36)37-13-7-12-29-26(35)23-24(28)30-17-22(33-23)20-10-6-11-21(14-20)25(34)31-16-19-8-4-3-5-9-19/h3-6,8-11,14,17-18H,7,12-13,15-16H2,1-2H3,(H2,28,30)(H,29,35)(H,31,34)(H,32,36)
• InChIKey: ZGIPXZPMAJMBDH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 148.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate?

The IUPAC name of 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate (CID 90992558) is 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate.

What is the SMILES notation for 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate?

The canonical SMILES for 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate is CC(C)CNC(=O)OCCCNC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N.

What is the InChIKey of 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate?

The InChIKey is ZGIPXZPMAJMBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-18(2)15-32-27(36)37-13-7-12-29-26(35)23-24(28)30-17-22(33-23)20-10-6-11-21(14-20)25(34)31-16-19-8-4-3-5-9-19/h3-6,8-11,14,17-18H,7,12-13,15-16H2,1-2H3,(H2,28,30)(H,29,35)(H,31,34)(H,32,36).

What are the key properties of 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate?

3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate has a molecular weight of 504.59 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 90992558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).