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

C21H22N6O2 — CID 70643188

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

(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70643188) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

• Compound Name: (1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 70643188
• Molecular Formula: C21H22N6O2
• Molecular Weight: 390.45 g/mol
• Exact Mass: 390.18
• IUPAC Name: (1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: N#Cc1cccc(N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](N)C(=O)N2[C@H](C#N)CC3C[C@@H]32)c1
• InChI: InChI=1S/C21H22N6O2/c22-8-12-2-1-3-14(4-12)26-16-7-19(21(26)29)25(10-16)11-17(24)20(28)27-15(9-23)5-13-6-18(13)27/h1-4,13,15-19H,5-7,10-11,24H2/t13?,15-,16-,17-,18-,19-/m0/s1
• InChIKey: IGVSYWJRUSINTG-OJEXMJBDSA-N
• XLogP: 0.19
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.45
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70643188) is (1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-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 (1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The canonical SMILES for (1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#Cc1cccc(N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](N)C(=O)N2[C@H](C#N)CC3C[C@@H]32)c1.

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

The InChIKey is IGVSYWJRUSINTG-OJEXMJBDSA-N. The full InChI is InChI=1S/C21H22N6O2/c22-8-12-2-1-3-14(4-12)26-16-7-19(21(26)29)25(10-16)11-17(24)20(28)27-15(9-23)5-13-6-18(13)27/h1-4,13,15-19H,5-7,10-11,24H2/t13?,15-,16-,17-,18-,19-/m0/s1.

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

(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-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 390.45 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-(3-cyanophenyl)-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 70643188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).