(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide

C22H26N4O4S2 — CID 118733284

IUPAC(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccccc1)=N/O)/C(Cc1ccccc1)=N\O
InChIInChI=1S/C22H26N4O4S2/c27-21(19(25-29)15-17-7-3-1-4-8-17)23-11-13-31-32-14-12-24-22(28)20(26-30)16-18-9-5-2-6-10-18/h1-10,29-30H,11-16H2,(H,23,27)(H,24,28)/b25-19-,26-20+
InChIKeyGNHRRDAGELSCIC-GAHATOAQSA-N
MW474.61 g/mol
LogP2.75
Rot. Bonds13

About (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide

(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide (PubChem CID 118733284) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
PubChem CID118733284
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccccc1)=N/O)/C(Cc1ccccc1)=N\O
InChIInChI=1S/C22H26N4O4S2/c27-21(19(25-29)15-17-7-3-1-4-8-17)23-11-13-31-32-14-12-24-22(28)20(26-30)16-18-9-5-2-6-10-18/h1-10,29-30H,11-16H2,(H,23,27)(H,24,28)/b25-19-,26-20+
InChIKeyGNHRRDAGELSCIC-GAHATOAQSA-N
XLogP2.75
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.75
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

(2Z)-2-(hydroxyimino)-2-phenyl-N-(2-phenylethyl)ethanamide
CID 6401233
(2E)-2-hydroxyimino-3-phenyl-N-(2-sulfamoylethyl)propanamide
CID 142468604
(2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589363
(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
2-hydroxyimino-3-phenyl-N-(1-phenylethyl)propanamide
CID 6835511
(6R,9R)-10-((S)-2-Amino-3-phenyl-propionylamino)-7-benzyl-3,3-dimethyl-6,9-dioxo-1,2-dithia-5,8-diaza-cycloundecane-4-carboxylic acid amide
CID 44343030
H-Phe-Cys(1)-Gly-D-Phe-Cys(1)-NH2
CID 44343358
(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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide?
The IUPAC name of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide (CID 118733284) is (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide?
The canonical SMILES for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide is O=C(NCCSSCCNC(=O)/C(Cc1ccccc1)=N/O)/C(Cc1ccccc1)=N\O.
What is the InChIKey of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide?
The InChIKey is GNHRRDAGELSCIC-GAHATOAQSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c27-21(19(25-29)15-17-7-3-1-4-8-17)23-11-13-31-32-14-12-24-22(28)20(26-30)16-18-9-5-2-6-10-18/h1-10,29-30H,11-16H2,(H,23,27)(H,24,28)/b25-19-,26-20+.
What are the key properties of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide?
(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide has a molecular weight of 474.61 g/mol, XLogP of 2.75, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 118733284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).