tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C36H39FN4O5S — CID 168858820

About tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 168858820) has the molecular formula C36H39FN4O5S and a molecular weight of 658.80 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• PubChem CID: 168858820
• Molecular Formula: C36H39FN4O5S
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.26
• IUPAC Name: tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(SC4CCN(c5ccc(C#N)cc5F)CC4)cc3)cccc2C1=O
• InChI: InChI=1S/C36H39FN4O5S/c1-36(2,3)46-33(42)14-13-31(34(39)43)41-21-28-27(35(41)44)5-4-6-32(28)45-22-23-7-10-25(11-8-23)47-26-15-17-40(18-16-26)30-12-9-24(20-38)19-29(30)37/h4-12,19,26,31H,13-18,21-22H2,1-3H3,(H2,39,43)
• InChIKey: QVDZTWXIQVSHJT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 125.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 168858820) is tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)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-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(SC4CCN(c5ccc(C#N)cc5F)CC4)cc3)cccc2C1=O.

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

The InChIKey is QVDZTWXIQVSHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O5S/c1-36(2,3)46-33(42)14-13-31(34(39)43)41-21-28-27(35(41)44)5-4-6-32(28)45-22-23-7-10-25(11-8-23)47-26-15-17-40(18-16-26)30-12-9-24(20-38)19-29(30)37/h4-12,19,26,31H,13-18,21-22H2,1-3H3,(H2,39,43).

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

tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 658.80 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 168858820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).