[2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate

C44H46Br4N8O18S6 — CID 44584219

IUPAC[2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
SMILESO=C(NCCSSCCNC(=O)/C(Cc1cccc(OS(=O)(=O)O)c1Br)=N/O)/C(Cc1cc(Br)c(O)c(-c2ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc3ccc(OS(=O)(=O)O)c(Br)c3)=N/O)c(Br)c2O)c1)=N/O
InChIInChI=1S/C44H46Br4N8O18S6/c45-29-17-23(4-7-35(29)73-79(67,68)69)19-31(53-63)41(59)49-8-12-75-78-15-11-52-44(62)34(56-66)22-26-5-6-27(40(58)38(26)48)28-16-24(18-30(46)39(28)57)20-32(54-64)42(60)50-9-13-76-77-14-10-51-43(61)33(55-65)21-25-2-1-3-36(37(25)47)74-80(70,71)72/h1-7,16-18,57-58,63-66H,8-15,19-22H2,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,67,68,69)(H,70,71,72)/b53-31+,54-32+,55-33+,56-34+
InChIKeyQBZQYAJSNJLOLF-MGBHGIMDSA-N
MW1486.91 g/mol
LogP6.30
Rot. Bonds31

About [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate

[2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate (PubChem CID 44584219) has the molecular formula C44H46Br4N8O18S6 and a molecular weight of 1486.91 g/mol. Its IUPAC name is [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
PubChem CID44584219
Molecular FormulaC44H46Br4N8O18S6
Molecular Weight1486.91 g/mol
Exact Mass1481.80
IUPAC Name[2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
SMILESO=C(NCCSSCCNC(=O)/C(Cc1cccc(OS(=O)(=O)O)c1Br)=N/O)/C(Cc1cc(Br)c(O)c(-c2ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc3ccc(OS(=O)(=O)O)c(Br)c3)=N/O)c(Br)c2O)c1)=N/O
InChIInChI=1S/C44H46Br4N8O18S6/c45-29-17-23(4-7-35(29)73-79(67,68)69)19-31(53-63)41(59)49-8-12-75-78-15-11-52-44(62)34(56-66)22-26-5-6-27(40(58)38(26)48)28-16-24(18-30(46)39(28)57)20-32(54-64)42(60)50-9-13-76-77-14-10-51-43(61)33(55-65)21-25-2-1-3-36(37(25)47)74-80(70,71)72/h1-7,16-18,57-58,63-66H,8-15,19-22H2,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,67,68,69)(H,70,71,72)/b53-31+,54-32+,55-33+,56-34+
InChIKeyQBZQYAJSNJLOLF-MGBHGIMDSA-N
XLogP6.30
TPSA414.42 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.91
LogP ≤ 56.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

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'}

Analyze [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate?
The IUPAC name of [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate (CID 44584219) is [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate?
The canonical SMILES for [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate is O=C(NCCSSCCNC(=O)/C(Cc1cccc(OS(=O)(=O)O)c1Br)=N/O)/C(Cc1cc(Br)c(O)c(-c2ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc3ccc(OS(=O)(=O)O)c(Br)c3)=N/O)c(Br)c2O)c1)=N/O.
What is the InChIKey of [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate?
The InChIKey is QBZQYAJSNJLOLF-MGBHGIMDSA-N. The full InChI is InChI=1S/C44H46Br4N8O18S6/c45-29-17-23(4-7-35(29)73-79(67,68)69)19-31(53-63)41(59)49-8-12-75-78-15-11-52-44(62)34(56-66)22-26-5-6-27(40(58)38(26)48)28-16-24(18-30(46)39(28)57)20-32(54-64)42(60)50-9-13-76-77-14-10-51-43(61)33(55-65)21-25-2-1-3-36(37(25)47)74-80(70,71)72/h1-7,16-18,57-58,63-66H,8-15,19-22H2,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,67,68,69)(H,70,71,72)/b53-31+,54-32+,55-33+,56-34+.
What are the key properties of [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate?
[2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate has a molecular weight of 1486.91 g/mol, XLogP of 6.30, 31 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-sulfooxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 44584219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).