tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium

C58H62N8O3RuS — CID 155923776

IUPACtert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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](CS[C@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1.Cc1cccc(-c2cccc(C)n2)n1.[Ru].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C31H39N3O3S.C15H11N3.C12H12N2.Ru/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26;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;/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36);1-11H;3-8H,1-2H3;/t27-,28+;;;/m0.../s1
InChIKeyFVGJXMAFINABIT-VKKDUPNPSA-N
MW1052.32 g/mol
LogP11.57
Rot. Bonds16

About tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium

tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium (PubChem CID 155923776) has the molecular formula C58H62N8O3RuS and a molecular weight of 1052.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium
PubChem CID155923776
Molecular FormulaC58H62N8O3RuS
Molecular Weight1052.32 g/mol
Exact Mass1052.37
IUPAC Nametert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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](CS[C@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1.Cc1cccc(-c2cccc(C)n2)n1.[Ru].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C31H39N3O3S.C15H11N3.C12H12N2.Ru/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26;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;/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36);1-11H;3-8H,1-2H3;/t27-,28+;;;/m0.../s1
InChIKeyFVGJXMAFINABIT-VKKDUPNPSA-N
XLogP11.57
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.32
LogP ≤ 511.57
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-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium (CID 155923776) is tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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](CS[C@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1.Cc1cccc(-c2cccc(C)n2)n1.[Ru].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium?
The InChIKey is FVGJXMAFINABIT-VKKDUPNPSA-N. The full InChI is InChI=1S/C31H39N3O3S.C15H11N3.C12H12N2.Ru/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26;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;/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36);1-11H;3-8H,1-2H3;/t27-,28+;;;/m0.../s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methyl-2-pyridinyl)pyridine;ruthenium?
tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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 1052.32 g/mol, XLogP of 11.57, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]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 155923776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).