4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide

C24H32N6O3 — CID 70642871

About 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide

4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide (PubChem CID 70642871) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide
• PubChem CID: 70642871
• Molecular Formula: C24H32N6O3
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.25
• IUPAC Name: 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide
• SMILES: C[C@H](c1ccc(C(=O)N(C)C)cc1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C24H32N6O3/c1-15(16-6-8-17(9-7-16)22(31)27(2)3)30-19-11-21(24(30)33)28(13-19)14-20(26)23(32)29-10-4-5-18(29)12-25/h6-9,15,18-21H,4-5,10-11,13-14,26H2,1-3H3/t15-,18+,19+,20+,21+/m1/s1
• InChIKey: GQPIBNHWVHVUAX-TWUVWWFLSA-N
• XLogP: 0.58
• TPSA: 113.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide (CID 70642871) is 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide is C[C@H](c1ccc(C(=O)N(C)C)cc1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N.

What is the InChIKey of 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide?

The InChIKey is GQPIBNHWVHVUAX-TWUVWWFLSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-15(16-6-8-17(9-7-16)22(31)27(2)3)30-19-11-21(24(30)33)28(13-19)14-20(26)23(32)29-10-4-5-18(29)12-25/h6-9,15,18-21H,4-5,10-11,13-14,26H2,1-3H3/t15-,18+,19+,20+,21+/m1/s1.

What are the key properties of 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide?

4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide has a molecular weight of 452.56 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 70642871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).