[(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]-2,3-dihydro-1H-inden-5-yl] formate

C24H28N4O4 — CID 58253165

About [(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]-2,3-dihydro-1H-inden-5-yl] formate

[(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]-2,3-dihydro-1H-inden-5-yl] formate (PubChem CID 58253165) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [(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]-2,3-dihydro-1H-inden-5-yl] formate.

Molecular Properties

• Compound Name: [(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]-2,3-dihydro-1H-inden-5-yl] formate
• PubChem CID: 58253165
• Molecular Formula: C24H28N4O4
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: [(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]-2,3-dihydro-1H-inden-5-yl] formate
• SMILES: C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(OC=O)ccc21)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C24H28N4O4/c1-15(23(30)27-8-2-3-17(27)11-25)12-26-13-18-10-22(26)24(31)28(18)21-7-4-16-9-19(32-14-29)5-6-20(16)21/h5-6,9,14-15,17-18,21-22H,2-4,7-8,10,12-13H2,1H3/t15-,17-,18+,21+,22+/m0/s1
• InChIKey: YLYJILYTSSTKKW-BSAGEDEESA-N
• XLogP: 1.64
• TPSA: 93.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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]-2,3-dihydro-1H-inden-5-yl] formate?

The IUPAC name of [(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]-2,3-dihydro-1H-inden-5-yl] formate (CID 58253165) is [(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]-2,3-dihydro-1H-inden-5-yl] formate.

What is the SMILES notation for [(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]-2,3-dihydro-1H-inden-5-yl] formate?

The canonical SMILES for [(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]-2,3-dihydro-1H-inden-5-yl] formate is C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(OC=O)ccc21)C(=O)N1CCC[C@H]1C#N.

What is the InChIKey of [(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]-2,3-dihydro-1H-inden-5-yl] formate?

The InChIKey is YLYJILYTSSTKKW-BSAGEDEESA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15(23(30)27-8-2-3-17(27)11-25)12-26-13-18-10-22(26)24(31)28(18)21-7-4-16-9-19(32-14-29)5-6-20(16)21/h5-6,9,14-15,17-18,21-22H,2-4,7-8,10,12-13H2,1H3/t15-,17-,18+,21+,22+/m0/s1.

What are the key properties of [(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]-2,3-dihydro-1H-inden-5-yl] formate?

[(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]-2,3-dihydro-1H-inden-5-yl] formate has a molecular weight of 436.51 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]-2,3-dihydro-1H-inden-5-yl] formate is sourced from PubChem (CID 58253165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).