tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C36H37F3N4O5S — CID 169024352

About tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 169024352) has the molecular formula C36H37F3N4O5S and a molecular weight of 694.78 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• PubChem CID: 169024352
• Molecular Formula: C36H37F3N4O5S
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.24
• IUPAC Name: tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• SMILES: [C-]#[N+]c1ccc(N2CCC(Sc3cc(F)c(COc4cccc5c4CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C5=O)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C36H37F3N4O5S/c1-36(2,3)48-33(44)11-10-31(34(40)45)43-19-25-24(35(43)46)6-5-7-32(25)47-20-26-27(37)17-23(18-28(26)38)49-22-12-14-42(15-13-22)30-9-8-21(41-4)16-29(30)39/h5-9,16-18,22,31H,10-15,19-20H2,1-3H3,(H2,40,45)
• InChIKey: JWQUAOBSFPTQPN-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 169024352) is tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is [C-]#[N+]c1ccc(N2CCC(Sc3cc(F)c(COc4cccc5c4CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C5=O)c(F)c3)CC2)c(F)c1.

What is the InChIKey of tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The InChIKey is JWQUAOBSFPTQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N4O5S/c1-36(2,3)48-33(44)11-10-31(34(40)45)43-19-25-24(35(43)46)6-5-7-32(25)47-20-26-27(37)17-23(18-28(26)38)49-22-12-14-42(15-13-22)30-9-8-21(41-4)16-29(30)39/h5-9,16-18,22,31H,10-15,19-20H2,1-3H3,(H2,40,45).

What are the key properties of tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 694.78 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 169024352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).