(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide

C24H24F6N4O4S2 — CID 155537700

IUPAC(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1cccc(C(F)(F)F)c1)=N/O)/C(Cc1cccc(C(F)(F)F)c1)=N/O
InChIInChI=1S/C24H24F6N4O4S2/c25-23(26,27)17-5-1-3-15(11-17)13-19(33-37)21(35)31-7-9-39-40-10-8-32-22(36)20(34-38)14-16-4-2-6-18(12-16)24(28,29)30/h1-6,11-12,37-38H,7-10,13-14H2,(H,31,35)(H,32,36)/b33-19+,34-20+
InChIKeyZKXGGMLAOLTJLF-ZXHXELASSA-N
MW610.60 g/mol
LogP4.78
Rot. Bonds13

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

(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 155537700) has the molecular formula C24H24F6N4O4S2 and a molecular weight of 610.60 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID155537700
Molecular FormulaC24H24F6N4O4S2
Molecular Weight610.60 g/mol
Exact Mass610.11
IUPAC Name(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1cccc(C(F)(F)F)c1)=N/O)/C(Cc1cccc(C(F)(F)F)c1)=N/O
InChIInChI=1S/C24H24F6N4O4S2/c25-23(26,27)17-5-1-3-15(11-17)13-19(33-37)21(35)31-7-9-39-40-10-8-32-22(36)20(34-38)14-16-4-2-6-18(12-16)24(28,29)30/h1-6,11-12,37-38H,7-10,13-14H2,(H,31,35)(H,32,36)/b33-19+,34-20+
InChIKeyZKXGGMLAOLTJLF-ZXHXELASSA-N
XLogP4.78
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.60
LogP ≤ 54.78
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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Related Compounds

(2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589376
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldiselanyl]ethyl]-3-phenylpropanamide
CID 142589380
(2E)-3-(4-fluorophenyl)-N-[2-[2-[[(2E)-3-(4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589383
(2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 57326406
(2E)-2-hydroxyimino-3-phenyl-N-(2-sulfanylethyl)propanamide
CID 57326716
(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
CID 57326807
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 155548945
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 155554090
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10917737
(2Z)-3-(4-fluorophenyl)-N-[2-[2-[[(2E)-3-(4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 118733281
(2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 118733282
(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 118733283

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide (CID 155537700) is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide is O=C(NCCSSCCNC(=O)/C(Cc1cccc(C(F)(F)F)c1)=N/O)/C(Cc1cccc(C(F)(F)F)c1)=N/O.
What is the InChIKey of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ZKXGGMLAOLTJLF-ZXHXELASSA-N. The full InChI is InChI=1S/C24H24F6N4O4S2/c25-23(26,27)17-5-1-3-15(11-17)13-19(33-37)21(35)31-7-9-39-40-10-8-32-22(36)20(34-38)14-16-4-2-6-18(12-16)24(28,29)30/h1-6,11-12,37-38H,7-10,13-14H2,(H,31,35)(H,32,36)/b33-19+,34-20+.
What are the key properties of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide?
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 610.60 g/mol, XLogP of 4.78, 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-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 155537700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).