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

C26H34N4O4S2 — CID 155513547

IUPAC(2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
SMILESCO/N=C(\Cc1ccc(C)cc1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(C)cc1)=N/OC
InChIInChI=1S/C26H34N4O4S2/c1-19-5-9-21(10-6-19)17-23(29-33-3)25(31)27-13-15-35-36-16-14-28-26(32)24(30-34-4)18-22-11-7-20(2)8-12-22/h5-12H,13-18H2,1-4H3,(H,27,31)(H,28,32)/b29-23+,30-24+
InChIKeyQDQGEQUJVFWAPM-HCTXVGCHSA-N
MW530.72 g/mol
LogP3.71
Rot. Bonds15

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

(2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide (PubChem CID 155513547) has the molecular formula C26H34N4O4S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is (2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
PubChem CID155513547
Molecular FormulaC26H34N4O4S2
Molecular Weight530.72 g/mol
Exact Mass530.20
IUPAC Name(2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
SMILESCO/N=C(\Cc1ccc(C)cc1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(C)cc1)=N/OC
InChIInChI=1S/C26H34N4O4S2/c1-19-5-9-21(10-6-19)17-23(29-33-3)25(31)27-13-15-35-36-16-14-28-26(32)24(30-34-4)18-22-11-7-20(2)8-12-22/h5-12H,13-18H2,1-4H3,(H,27,31)(H,28,32)/b29-23+,30-24+
InChIKeyQDQGEQUJVFWAPM-HCTXVGCHSA-N
XLogP3.71
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 53.71
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxyimino-N-[2-[2-[[2-methoxyimino-3-(4-methoxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 142722655
2-methoxyimino-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 72650224
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10485167
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 155528027
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
2-methoxyimino-3-phenylpropanamide
CID 139885002
2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid
CID 59068768
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
CID 10872135
2-methoxyimino-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 72650250

Frequently Asked Questions

What is the IUPAC name of (2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide?
The IUPAC name of (2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide (CID 155513547) is (2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for (2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for (2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide is CO/N=C(\Cc1ccc(C)cc1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(C)cc1)=N/OC.
What is the InChIKey of (2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide?
The InChIKey is QDQGEQUJVFWAPM-HCTXVGCHSA-N. The full InChI is InChI=1S/C26H34N4O4S2/c1-19-5-9-21(10-6-19)17-23(29-33-3)25(31)27-13-15-35-36-16-14-28-26(32)24(30-34-4)18-22-11-7-20(2)8-12-22/h5-12H,13-18H2,1-4H3,(H,27,31)(H,28,32)/b29-23+,30-24+.
What are the key properties of (2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide?
(2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide has a molecular weight of 530.72 g/mol, XLogP of 3.71, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 155513547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).