(2S)-1-[(2S)-2-amino-3-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

C23H25F6N5O2 — CID 163952723

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

(2S)-1-[(2S)-2-amino-3-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 163952723) has the molecular formula C23H25F6N5O2 and a molecular weight of 517.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 163952723
• Molecular Formula: C23H25F6N5O2
• Molecular Weight: 517.47 g/mol
• Exact Mass: 517.19
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• SMILES: C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)C2C[C@H]1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C23H25F6N5O2/c1-12(13-5-14(22(24,25)26)7-15(6-13)23(27,28)29)34-17-8-19(21(34)36)32(10-17)11-18(31)20(35)33-4-2-3-16(33)9-30/h5-7,12,16-19H,2-4,8,10-11,31H2,1H3/t12-,16+,17+,18+,19?/m1/s1
• InChIKey: SASJSKSWFBJPBD-LMXOXSAVSA-N
• XLogP: 2.91
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	2.91
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-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 163952723) is (2S)-1-[(2S)-2-amino-3-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)C2C[C@H]1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N.

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

The InChIKey is SASJSKSWFBJPBD-LMXOXSAVSA-N. The full InChI is InChI=1S/C23H25F6N5O2/c1-12(13-5-14(22(24,25)26)7-15(6-13)23(27,28)29)34-17-8-19(21(34)36)32(10-17)11-18(31)20(35)33-4-2-3-16(33)9-30/h5-7,12,16-19H,2-4,8,10-11,31H2,1H3/t12-,16+,17+,18+,19?/m1/s1.

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

(2S)-1-[(2S)-2-amino-3-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 517.47 g/mol, XLogP of 2.91, 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-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 163952723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).