3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid

C28H34N4O5 — CID 122586601

About 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid

3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid (PubChem CID 122586601) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid
• PubChem CID: 122586601
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid
• SMILES: COCC(CC(=O)O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c(Nc2ccc(C#N)cc2)c1
• InChI: InChI=1S/C28H34N4O5/c1-28(2,3)37-27(35)32-16-22-13-23(32)15-31(22)25-10-7-19(20(17-36-4)12-26(33)34)11-24(25)30-21-8-5-18(14-29)6-9-21/h5-11,20,22-23,30H,12-13,15-17H2,1-4H3,(H,33,34)/t20?,22-,23-/m0/s1
• InChIKey: GSPYLYTVICJTDC-FALYVICWSA-N
• XLogP: 4.70
• TPSA: 115.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid?

The IUPAC name of 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid (CID 122586601) is 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid.

What is the SMILES notation for 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid?

The canonical SMILES for 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid is COCC(CC(=O)O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c(Nc2ccc(C#N)cc2)c1.

What is the InChIKey of 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid?

The InChIKey is GSPYLYTVICJTDC-FALYVICWSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-28(2,3)37-27(35)32-16-22-13-23(32)15-31(22)25-10-7-19(20(17-36-4)12-26(33)34)11-24(25)30-21-8-5-18(14-29)6-9-21/h5-11,20,22-23,30H,12-13,15-17H2,1-4H3,(H,33,34)/t20?,22-,23-/m0/s1.

What are the key properties of 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid?

3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid has a molecular weight of 506.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122586601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).