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

C24H32N6O4S — CID 59143209

About (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-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-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 59143209) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-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-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 59143209
• Molecular Formula: C24H32N6O4S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.22
• IUPAC Name: (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: C[C@@H](c1ccc(SOON(C)C)cc1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1C2C[C@H]2C[C@H]1C#N
• InChI: InChI=1S/C24H32N6O4S/c1-14(15-4-6-19(7-5-15)35-34-33-27(2)3)29-18-10-22(24(29)32)28(12-18)13-20(26)23(31)30-17(11-25)8-16-9-21(16)30/h4-7,14,16-18,20-22H,8-10,12-13,26H2,1-3H3/t14-,16+,17-,18+,20-,21?,22+/m0/s1
• InChIKey: IEIKZMAFRCHIFW-BPMYINSDSA-N
• XLogP: 1.30
• TPSA: 115.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-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-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 59143209) is (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-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-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-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-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@@H](c1ccc(SOON(C)C)cc1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1C2C[C@H]2C[C@H]1C#N.

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

The InChIKey is IEIKZMAFRCHIFW-BPMYINSDSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-14(15-4-6-19(7-5-15)35-34-33-27(2)3)29-18-10-22(24(29)32)28(12-18)13-20(26)23(31)30-17(11-25)8-16-9-21(16)30/h4-7,14,16-18,20-22H,8-10,12-13,26H2,1-3H3/t14-,16+,17-,18+,20-,21?,22+/m0/s1.

What are the key properties of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-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-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-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 500.63 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-[4-(dimethylaminoperoxysulfanyl)phenyl]ethyl]-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 59143209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).