X8S

C₅₀H₅₄N₈O₃RuS — CID 155920506

About X8S

X8S (PubChem CID 155920506) has the molecular formula C₅₀H₅₄N₈O₃RuS and a molecular weight of 948.17 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium.

Molecular Properties

• Compound Name: X8S
• PubChem CID: 155920506
• Molecular Formula: C₅₀H₅₄N₈O₃RuS
• Molecular Weight: 948.17 g/mol
• Exact Mass: 948.31
• IUPAC Name: tert-butyl N-[(2R)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium
• SMILES: CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1.Cc1cccc(-c2cccc(C)n2)n1.[Ru].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/C23H31N3O3S.C15H11N3.C12H12N2.Ru/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12;/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28);1-11H;3-8H,1-2H3;/t20-;;;/m1.../s1
• InChIKey: VDKTVIRKVDYNFG-BOPOOPDGSA-N
• XLogP: 9.92
• TPSA: 144.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.17
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of X8S?

The IUPAC name of X8S (CID 155920506) is tert-butyl N-[(2R)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium.

What is the SMILES notation for X8S?

The canonical SMILES for X8S is CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1.Cc1cccc(-c2cccc(C)n2)n1.[Ru].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of X8S?

The InChIKey is VDKTVIRKVDYNFG-BOPOOPDGSA-N. The full InChI is InChI=1S/C23H31N3O3S.C15H11N3.C12H12N2.Ru/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12;/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28);1-11H;3-8H,1-2H3;/t20-;;;/m1.../s1.

What are the key properties of X8S?

X8S has a molecular weight of 948.17 g/mol, XLogP of 9.92, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for X8S is sourced from PubChem (CID 155920506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155920506 — identifiers, structure, computed properties (public domain)

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