N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide

C24H29N5O5S2 — CID 20686598

About N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide

N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide (PubChem CID 20686598) has the molecular formula C24H29N5O5S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide
• PubChem CID: 20686598
• Molecular Formula: C24H29N5O5S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide
• SMILES: O=C(CCCNC(=O)c1ccc2nc(CC(O)C(O)CO)cnc2c1)NCCSSc1ccccn1
• InChI: InChI=1S/C24H29N5O5S2/c30-15-21(32)20(31)13-17-14-28-19-12-16(6-7-18(19)29-17)24(34)27-9-3-4-22(33)25-10-11-35-36-23-5-1-2-8-26-23/h1-2,5-8,12,14,20-21,30-32H,3-4,9-11,13,15H2,(H,25,33)(H,27,34)
• InChIKey: SBQUJQBJHBXICI-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 157.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide?

The IUPAC name of N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide (CID 20686598) is N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide.

What is the SMILES notation for N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide?

The canonical SMILES for N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide is O=C(CCCNC(=O)c1ccc2nc(CC(O)C(O)CO)cnc2c1)NCCSSc1ccccn1.

What is the InChIKey of N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide?

The InChIKey is SBQUJQBJHBXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S2/c30-15-21(32)20(31)13-17-14-28-19-12-16(6-7-18(19)29-17)24(34)27-9-3-4-22(33)25-10-11-35-36-23-5-1-2-8-26-23/h1-2,5-8,12,14,20-21,30-32H,3-4,9-11,13,15H2,(H,25,33)(H,27,34).

What are the key properties of N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide?

N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 1.35, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-4-[2-(pyridin-2-yldisulfanyl)ethylamino]butyl]-2-(2,3,4-trihydroxybutyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 20686598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).