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

C22H26N4O6S2 — CID 53258999

IUPAC(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(O)cc1)=N/O)/C(Cc1ccc(O)cc1)=N/O
InChIInChI=1S/C22H26N4O6S2/c27-17-5-1-15(2-6-17)13-19(25-31)21(29)23-9-11-33-34-12-10-24-22(30)20(26-32)14-16-3-7-18(28)8-4-16/h1-8,27-28,31-32H,9-14H2,(H,23,29)(H,24,30)/b25-19+,26-20+
InChIKeyWGKXYYRXSKCYSB-FQHZWJPGSA-N
MW506.61 g/mol
LogP2.16
Rot. Bonds13

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

(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 53258999) has the molecular formula C22H26N4O6S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID53258999
Molecular FormulaC22H26N4O6S2
Molecular Weight506.61 g/mol
Exact Mass506.13
IUPAC Name(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(O)cc1)=N/O)/C(Cc1ccc(O)cc1)=N/O
InChIInChI=1S/C22H26N4O6S2/c27-17-5-1-15(2-6-17)13-19(25-31)21(29)23-9-11-33-34-12-10-24-22(30)20(26-32)14-16-3-7-18(28)8-4-16/h1-8,27-28,31-32H,9-14H2,(H,23,29)(H,24,30)/b25-19+,26-20+
InChIKeyWGKXYYRXSKCYSB-FQHZWJPGSA-N
XLogP2.16
TPSA163.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 52.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide (CID 53258999) is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide is O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)cc1)=N/O)/C(Cc1ccc(O)cc1)=N/O.
What is the InChIKey of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is WGKXYYRXSKCYSB-FQHZWJPGSA-N. The full InChI is InChI=1S/C22H26N4O6S2/c27-17-5-1-15(2-6-17)13-19(25-31)21(29)23-9-11-33-34-12-10-24-22(30)20(26-32)14-16-3-7-18(28)8-4-16/h1-8,27-28,31-32H,9-14H2,(H,23,29)(H,24,30)/b25-19+,26-20+.
What are the key properties of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide?
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 506.61 g/mol, XLogP of 2.16, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 53258999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).