Anti-Influenza agent 6

C₄₂H₆₄N₆O₇S — CID 171714387

About Anti-Influenza agent 6

Anti-Influenza agent 6 (PubChem CID 171714387) has the molecular formula C₄₂H₆₄N₆O₇S and a molecular weight of 797.08 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: Anti-Influenza agent 6
• PubChem CID: 171714387
• Molecular Formula: C₄₂H₆₄N₆O₇S
• Molecular Weight: 797.08 g/mol
• Exact Mass: 796.46
• IUPAC Name: tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C42H64N6O7S/c1-40(2,3)30-21-19-29(20-22-30)35(50)48-37(56)46-32-25-23-31(24-26-32)45-34(49)18-13-11-10-12-15-27-43-36(51)33(47-39(53)55-42(7,8)9)17-14-16-28-44-38(52)54-41(4,5)6/h19-26,33H,10-18,27-28H2,1-9H3,(H,43,51)(H,44,52)(H,45,49)(H,47,53)(H2,46,48,50,56)/t33-/m0/s1
• InChIKey: UASQCMIAGVFPSF-XIFFEERXSA-N
• XLogP: 8.09
• TPSA: 175.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.08
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Anti-Influenza agent 6?

The IUPAC name of Anti-Influenza agent 6 (CID 171714387) is tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for Anti-Influenza agent 6?

The canonical SMILES for Anti-Influenza agent 6 is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of Anti-Influenza agent 6?

The InChIKey is UASQCMIAGVFPSF-XIFFEERXSA-N. The full InChI is InChI=1S/C42H64N6O7S/c1-40(2,3)30-21-19-29(20-22-30)35(50)48-37(56)46-32-25-23-31(24-26-32)45-34(49)18-13-11-10-12-15-27-43-36(51)33(47-39(53)55-42(7,8)9)17-14-16-28-44-38(52)54-41(4,5)6/h19-26,33H,10-18,27-28H2,1-9H3,(H,43,51)(H,44,52)(H,45,49)(H,47,53)(H2,46,48,50,56)/t33-/m0/s1.

What are the key properties of Anti-Influenza agent 6?

Anti-Influenza agent 6 has a molecular weight of 797.08 g/mol, XLogP of 8.09, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Anti-Influenza agent 6 is sourced from PubChem (CID 171714387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171714387 — identifiers, structure, computed properties (public domain)

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