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

C24H30N4O4S2 — CID 155548945

IUPAC(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C)cc2)=N/O)cc1
InChIInChI=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+
InChIKeyOTFFFLSPFRJVRB-GPAWKIAZSA-N
MW502.66 g/mol
LogP3.36
Rot. Bonds13

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 CID155548945
Molecular FormulaC24H30N4O4S2
Molecular Weight502.66 g/mol
Exact Mass502.17
IUPAC Name(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C)cc2)=N/O)cc1
InChIInChI=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+
InChIKeyOTFFFLSPFRJVRB-GPAWKIAZSA-N
XLogP3.36
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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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).