tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide

C31H44N4O5S — CID 155745035

About tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide

tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide (PubChem CID 155745035) has the molecular formula C31H44N4O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide.

Molecular Properties

• Compound Name: tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide
• PubChem CID: 155745035
• Molecular Formula: C31H44N4O5S
• Molecular Weight: 584.78 g/mol
• Exact Mass: 584.30
• IUPAC Name: tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide
• SMILES: CSn1cc(-c2cc(-c3ccc(C4CCOCC4)c(C(C)CCCCC(=O)OC(C)(C)C)c3)cnc2N)cn1.OO
• InChI: InChI=1S/C31H42N4O3S.H2O2/c1-21(8-6-7-9-29(36)38-31(2,3)4)27-16-23(10-11-26(27)22-12-14-37-15-13-22)24-17-28(30(32)33-18-24)25-19-34-35(20-25)39-5;1-2/h10-11,16-22H,6-9,12-15H2,1-5H3,(H2,32,33);1-2H
• InChIKey: JZIKOQBHEXSLEO-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 132.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.78
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide?

The IUPAC name of tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide (CID 155745035) is tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide.

What is the SMILES notation for tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide?

The canonical SMILES for tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide is CSn1cc(-c2cc(-c3ccc(C4CCOCC4)c(C(C)CCCCC(=O)OC(C)(C)C)c3)cnc2N)cn1.OO.

What is the InChIKey of tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide?

The InChIKey is JZIKOQBHEXSLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3S.H2O2/c1-21(8-6-7-9-29(36)38-31(2,3)4)27-16-23(10-11-26(27)22-12-14-37-15-13-22)24-17-28(30(32)33-18-24)25-19-34-35(20-25)39-5;1-2/h10-11,16-22H,6-9,12-15H2,1-5H3,(H2,32,33);1-2H.

What are the key properties of tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide?

tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide has a molecular weight of 584.78 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide is sourced from PubChem (CID 155745035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).