(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C26H32FN5O2 — CID 59143237

About (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 59143237) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

• Compound Name: (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 59143237
• Molecular Formula: C26H32FN5O2
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.25
• IUPAC Name: (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: N#C[C@@H]1C[C@@H]2CC2N1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H](c1ccc(F)cc1)C1CCCC1
• InChI: InChI=1S/C26H32FN5O2/c27-18-7-5-16(6-8-18)24(15-3-1-2-4-15)32-20-11-23(26(32)34)30(13-20)14-21(29)25(33)31-19(12-28)9-17-10-22(17)31/h5-8,15,17,19-24H,1-4,9-11,13-14,29H2/t17-,19+,20-,21+,22?,23-,24-/m1/s1
• InChIKey: LUQGOTSIYJXRBR-OURNREQISA-N
• XLogP: 2.18
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The IUPAC name of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 59143237) is (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

What is the SMILES notation for (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The canonical SMILES for (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2CC2N1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H](c1ccc(F)cc1)C1CCCC1.

What is the InChIKey of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The InChIKey is LUQGOTSIYJXRBR-OURNREQISA-N. The full InChI is InChI=1S/C26H32FN5O2/c27-18-7-5-16(6-8-18)24(15-3-1-2-4-15)32-20-11-23(26(32)34)30(13-20)14-21(29)25(33)31-19(12-28)9-17-10-22(17)31/h5-8,15,17,19-24H,1-4,9-11,13-14,29H2/t17-,19+,20-,21+,22?,23-,24-/m1/s1.

What are the key properties of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 465.57 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 59143237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).