1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one

C20H24Br2N4O2S2 — CID 53321682

IUPAC1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1cccc(Br)n1)c1cccc(Br)n1
InChIInChI=1S/C20H24Br2N4O2S2/c21-19-5-1-3-15(25-19)17(27)7-9-23-11-13-29-30-14-12-24-10-8-18(28)16-4-2-6-20(22)26-16/h1-6,23-24H,7-14H2
InChIKeySBQIIDMYDHGAJW-UHFFFAOYSA-N
MW576.38 g/mol
LogP4.41
Rot. Bonds15

About 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one

1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (PubChem CID 53321682) has the molecular formula C20H24Br2N4O2S2 and a molecular weight of 576.38 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
PubChem CID53321682
Molecular FormulaC20H24Br2N4O2S2
Molecular Weight576.38 g/mol
Exact Mass573.97
IUPAC Name1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1cccc(Br)n1)c1cccc(Br)n1
InChIInChI=1S/C20H24Br2N4O2S2/c21-19-5-1-3-15(25-19)17(27)7-9-23-11-13-29-30-14-12-24-10-8-18(28)16-4-2-6-20(22)26-16/h1-6,23-24H,7-14H2
InChIKeySBQIIDMYDHGAJW-UHFFFAOYSA-N
XLogP4.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.38
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (CID 53321682) is 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is O=C(CCNCCSSCCNCCC(=O)c1cccc(Br)n1)c1cccc(Br)n1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The InChIKey is SBQIIDMYDHGAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2N4O2S2/c21-19-5-1-3-15(25-19)17(27)7-9-23-11-13-29-30-14-12-24-10-8-18(28)16-4-2-6-20(22)26-16/h1-6,23-24H,7-14H2.
What are the key properties of 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one has a molecular weight of 576.38 g/mol, XLogP of 4.41, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-3-[2-[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is sourced from PubChem (CID 53321682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).