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

C23H29N5O3 — CID 58253423

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

4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide (PubChem CID 58253423) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
• PubChem CID: 58253423
• Molecular Formula: C23H29N5O3
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.23
• IUPAC Name: 4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
• SMILES: C[C@H](c1ccc(C(N)=O)cc1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](C)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C23H29N5O3/c1-14(22(30)27-9-3-4-18(27)11-24)12-26-13-19-10-20(26)23(31)28(19)15(2)16-5-7-17(8-6-16)21(25)29/h5-8,14-15,18-20H,3-4,9-10,12-13H2,1-2H3,(H2,25,29)/t14-,15+,18-,19+,20+/m0/s1
• InChIKey: KNNUWSPCIBKBQG-OBNKQFAMSA-N
• XLogP: 1.28
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide (CID 58253423) is 4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide.

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

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

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

The InChIKey is KNNUWSPCIBKBQG-OBNKQFAMSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-14(22(30)27-9-3-4-18(27)11-24)12-26-13-19-10-20(26)23(31)28(19)15(2)16-5-7-17(8-6-16)21(25)29/h5-8,14-15,18-20H,3-4,9-10,12-13H2,1-2H3,(H2,25,29)/t14-,15+,18-,19+,20+/m0/s1.

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

4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide has a molecular weight of 423.52 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide is sourced from PubChem (CID 58253423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).