(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

C23H28FN5O2 — CID 58253341

About (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58253341) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 58253341
• Molecular Formula: C23H28FN5O2
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.22
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2C1(c2ccc(F)cc2)CCC1
• InChI: InChI=1S/C23H28FN5O2/c24-16-6-4-15(5-7-16)23(8-2-9-23)29-18-11-20(22(29)31)27(13-18)14-19(26)21(30)28-10-1-3-17(28)12-25/h4-7,17-20H,1-3,8-11,13-14,26H2/t17-,18+,19-,20+/m0/s1
• InChIKey: XOUZLNNNHROJGO-ZGXWSNOMSA-N
• XLogP: 1.33
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 58253341) is (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2C1(c2ccc(F)cc2)CCC1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The InChIKey is XOUZLNNNHROJGO-ZGXWSNOMSA-N. The full InChI is InChI=1S/C23H28FN5O2/c24-16-6-4-15(5-7-16)23(8-2-9-23)29-18-11-20(22(29)31)27(13-18)14-19(26)21(30)28-10-1-3-17(28)12-25/h4-7,17-20H,1-3,8-11,13-14,26H2/t17-,18+,19-,20+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 425.51 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58253341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).