3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid

C34H43FN2O4 — CID 90734211

About 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 90734211) has the molecular formula C34H43FN2O4 and a molecular weight of 562.73 g/mol. Its IUPAC name is 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 90734211
• Molecular Formula: C34H43FN2O4
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.32
• IUPAC Name: 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: CC1C(CCc2ccc(C(=O)NCCC(=O)O)cc2)CC(=O)C(c2ccccc2F)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C34H43FN2O4/c1-22-25(14-11-23-9-12-24(13-10-23)32(41)36-20-17-30(39)40)21-29(38)31(27-7-5-6-8-28(27)35)37-34(22)18-15-26(16-19-34)33(2,3)4/h5-10,12-13,22,25-26H,11,14-21H2,1-4H3,(H,36,41)(H,39,40)
• InChIKey: LVJWGKQZGNYDPX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 95.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid (CID 90734211) is 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid is CC1C(CCc2ccc(C(=O)NCCC(=O)O)cc2)CC(=O)C(c2ccccc2F)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is LVJWGKQZGNYDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN2O4/c1-22-25(14-11-23-9-12-24(13-10-23)32(41)36-20-17-30(39)40)21-29(38)31(27-7-5-6-8-28(27)35)37-34(22)18-15-26(16-19-34)33(2,3)4/h5-10,12-13,22,25-26H,11,14-21H2,1-4H3,(H,36,41)(H,39,40).

What are the key properties of 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 562.73 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 90734211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).