3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide

C24H32N6O4S — CID 70932802

About 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide

3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 70932802) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 70932802
• Molecular Formula: C24H32N6O4S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.22
• IUPAC Name: 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide
• SMILES: C[C@@H](c1cccc(S(=O)(=O)N(C)C)c1)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(15-5-4-6-19(8-15)35(33,34)27(2)3)29-18-10-22(24(29)32)28(12-18)13-20(26)23(31)30-17(11-25)7-16-9-21(16)30/h4-6,8,14,16-18,20-22H,7,9-10,12-13,26H2,1-3H3/t14-,16+,17-,18-,20-,21?,22-/m0/s1
• InChIKey: VYCYUCAHMJJCAE-ZRIKRKEKSA-N
• XLogP: 0.12
• TPSA: 131.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide (CID 70932802) is 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide is C[C@@H](c1cccc(S(=O)(=O)N(C)C)c1)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 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide?

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

What are the key properties of 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide?

3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 500.63 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 70932802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).