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-dimethylbenzamide

C25H32N6O3 — CID 70932797

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-dimethylbenzamide

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-dimethylbenzamide (PubChem CID 70932797) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 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-dimethylbenzamide.

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-dimethylbenzamide
• PubChem CID: 70932797
• Molecular Formula: C25H32N6O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.25
• 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-dimethylbenzamide
• SMILES: C[C@@H](c1cccc(C(=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/C25H32N6O3/c1-14(15-5-4-6-16(7-15)23(32)28(2)3)30-19-10-22(25(30)34)29(12-19)13-20(27)24(33)31-18(11-26)8-17-9-21(17)31/h4-7,14,17-22H,8-10,12-13,27H2,1-3H3/t14-,17+,18-,19-,20-,21?,22-/m0/s1
• InChIKey: KENZREGLGDETOB-LCUYYGDQSA-N
• XLogP: 0.57
• TPSA: 113.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-dimethylbenzamide?

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-dimethylbenzamide (CID 70932797) 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-dimethylbenzamide.

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-dimethylbenzamide?

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-dimethylbenzamide is C[C@@H](c1cccc(C(=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-dimethylbenzamide?

The InChIKey is KENZREGLGDETOB-LCUYYGDQSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-14(15-5-4-6-16(7-15)23(32)28(2)3)30-19-10-22(25(30)34)29(12-19)13-20(27)24(33)31-18(11-26)8-17-9-21(17)31/h4-7,14,17-22H,8-10,12-13,27H2,1-3H3/t14-,17+,18-,19-,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-dimethylbenzamide?

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-dimethylbenzamide has a molecular weight of 464.57 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-dimethylbenzamide is sourced from PubChem (CID 70932797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).