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

C50H54N8O3RuS — CID 155920506

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1.Cc1cccc(-c2cccc(C)n2)n1.[Ru].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=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
InChIKeyVDKTVIRKVDYNFG-BOPOOPDGSA-N
MW948.17 g/mol
LogP9.92
Rot. Bonds13

About 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

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 (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 Nametert-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
PubChem CID155920506
Molecular FormulaC50H54N8O3RuS
Molecular Weight948.17 g/mol
Exact Mass948.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1.Cc1cccc(-c2cccc(C)n2)n1.[Ru].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=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
InChIKeyVDKTVIRKVDYNFG-BOPOOPDGSA-N
XLogP9.92
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.17
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (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 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?
The canonical SMILES for 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 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 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?
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 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?
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 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 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 is sourced from PubChem (CID 155920506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).