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

C32H40Br2N4O8S2 — CID 11764341

IUPAC(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/OC1CCCCO1)/C(Cc1ccc(O)c(Br)c1)=N/OC1CCCCO1
InChIInChI=1S/C32H40Br2N4O8S2/c33-23-17-21(7-9-27(23)39)19-25(37-45-29-5-1-3-13-43-29)31(41)35-11-15-47-48-16-12-36-32(42)26(38-46-30-6-2-4-14-44-30)20-22-8-10-28(40)24(34)18-22/h7-10,17-18,29-30,39-40H,1-6,11-16,19-20H2,(H,35,41)(H,36,42)/b37-25+,38-26+
InChIKeyZYIQWFHYJZGISN-USKKBRKXSA-N
MW832.63 g/mol
LogP5.82
Rot. Bonds17

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

(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide (PubChem CID 11764341) has the molecular formula C32H40Br2N4O8S2 and a molecular weight of 832.63 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide
PubChem CID11764341
Molecular FormulaC32H40Br2N4O8S2
Molecular Weight832.63 g/mol
Exact Mass830.07
IUPAC Name(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/OC1CCCCO1)/C(Cc1ccc(O)c(Br)c1)=N/OC1CCCCO1
InChIInChI=1S/C32H40Br2N4O8S2/c33-23-17-21(7-9-27(23)39)19-25(37-45-29-5-1-3-13-43-29)31(41)35-11-15-47-48-16-12-36-32(42)26(38-46-30-6-2-4-14-44-30)20-22-8-10-28(40)24(34)18-22/h7-10,17-18,29-30,39-40H,1-6,11-16,19-20H2,(H,35,41)(H,36,42)/b37-25+,38-26+
InChIKeyZYIQWFHYJZGISN-USKKBRKXSA-N
XLogP5.82
TPSA160.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.63
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide (CID 11764341) is (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide is O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/OC1CCCCO1)/C(Cc1ccc(O)c(Br)c1)=N/OC1CCCCO1.
What is the InChIKey of (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide?
The InChIKey is ZYIQWFHYJZGISN-USKKBRKXSA-N. The full InChI is InChI=1S/C32H40Br2N4O8S2/c33-23-17-21(7-9-27(23)39)19-25(37-45-29-5-1-3-13-43-29)31(41)35-11-15-47-48-16-12-36-32(42)26(38-46-30-6-2-4-14-44-30)20-22-8-10-28(40)24(34)18-22/h7-10,17-18,29-30,39-40H,1-6,11-16,19-20H2,(H,35,41)(H,36,42)/b37-25+,38-26+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide?
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide has a molecular weight of 832.63 g/mol, XLogP of 5.82, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide is sourced from PubChem (CID 11764341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).