(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide

C₂₄H₃₀N₄O₄S₂ — CID 155548945

About (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide

(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide (PubChem CID 155548945) has the molecular formula C₂₄H₃₀N₄O₄S₂ and a molecular weight of 502.66 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
• PubChem CID: 155548945
• Molecular Formula: C₂₄H₃₀N₄O₄S₂
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.17
• IUPAC Name: (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C)cc2)=N/O)cc1
• InChI: InChI=1S/C24H30N4O4S2/c1-17-3-7-19(8-4-17)15-21(27-31)23(29)25-11-13-33-34-14-12-26-24(30)22(28-32)16-20-9-5-18(2)6-10-20/h3-10,31-32H,11-16H2,1-2H3,(H,25,29)(H,26,30)/b27-21+,28-22+
• InChIKey: OTFFFLSPFRJVRB-GPAWKIAZSA-N
• XLogP: 3.36
• TPSA: 123.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide?

The IUPAC name of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide (CID 155548945) is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide.

What is the SMILES notation for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide?

The canonical SMILES for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide is Cc1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C)cc2)=N/O)cc1.

What is the InChIKey of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide?

The InChIKey is OTFFFLSPFRJVRB-GPAWKIAZSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-17-3-7-19(8-4-17)15-21(27-31)23(29)25-11-13-33-34-14-12-26-24(30)22(28-32)16-20-9-5-18(2)6-10-20/h3-10,31-32H,11-16H2,1-2H3,(H,25,29)(H,26,30)/b27-21+,28-22+.

What are the key properties of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide?

(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide has a molecular weight of 502.66 g/mol, XLogP of 3.36, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 155548945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155548945 — identifiers, structure, computed properties (public domain)

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