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

C23H27N5O4 — CID 88872066

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

[(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]-2,3-dihydro-1H-inden-5-yl] formate (PubChem CID 88872066) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is [(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]-2,3-dihydro-1H-inden-5-yl] formate.

Molecular Properties

• Compound Name: [(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]-2,3-dihydro-1H-inden-5-yl] formate
• PubChem CID: 88872066
• Molecular Formula: C23H27N5O4
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.21
• IUPAC Name: [(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]-2,3-dihydro-1H-inden-5-yl] formate
• SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H]1CCc2cc(OC=O)ccc21
• InChI: InChI=1S/C23H27N5O4/c24-10-15-2-1-7-27(15)22(30)19(25)12-26-11-16-9-21(26)23(31)28(16)20-6-3-14-8-17(32-13-29)4-5-18(14)20/h4-5,8,13,15-16,19-21H,1-3,6-7,9,11-12,25H2/t15-,16-,19-,20+,21-/m0/s1
• InChIKey: WDBYGCRKZYUDCZ-WYZBVHOTSA-N
• XLogP: 0.34
• TPSA: 119.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(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]-2,3-dihydro-1H-inden-5-yl] formate (CID 88872066) is [(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]-2,3-dihydro-1H-inden-5-yl] formate.

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

The canonical SMILES for [(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]-2,3-dihydro-1H-inden-5-yl] formate is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H]1CCc2cc(OC=O)ccc21.

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

The InChIKey is WDBYGCRKZYUDCZ-WYZBVHOTSA-N. The full InChI is InChI=1S/C23H27N5O4/c24-10-15-2-1-7-27(15)22(30)19(25)12-26-11-16-9-21(26)23(31)28(16)20-6-3-14-8-17(32-13-29)4-5-18(14)20/h4-5,8,13,15-16,19-21H,1-3,6-7,9,11-12,25H2/t15-,16-,19-,20+,21-/m0/s1.

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

[(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]-2,3-dihydro-1H-inden-5-yl] formate has a molecular weight of 437.50 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]-2,3-dihydro-1H-inden-5-yl] formate is sourced from PubChem (CID 88872066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).