1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

C21H27N5O2S — CID 70646710

About 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70646710) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 70646710
• Molecular Formula: C21H27N5O2S
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.19
• IUPAC Name: 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• SMILES: CC(c1cccc(S)c1)N1C(=O)C2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N
• InChI: InChI=1S/C21H27N5O2S/c1-13(14-4-2-6-17(29)8-14)26-16-9-19(21(26)28)24(11-16)12-18(23)20(27)25-7-3-5-15(25)10-22/h2,4,6,8,13,15-16,18-19,29H,3,5,7,9,11-12,23H2,1H3/t13?,15?,16-,18?,19?/m0/s1
• InChIKey: BVQYKDYXDDMOPK-IIAQBDNHSA-N
• XLogP: 1.16
• TPSA: 93.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The IUPAC name of 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 70646710) is 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is CC(c1cccc(S)c1)N1C(=O)C2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N.

What is the InChIKey of 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The InChIKey is BVQYKDYXDDMOPK-IIAQBDNHSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13(14-4-2-6-17(29)8-14)26-16-9-19(21(26)28)24(11-16)12-18(23)20(27)25-7-3-5-15(25)10-22/h2,4,6,8,13,15-16,18-19,29H,3,5,7,9,11-12,23H2,1H3/t13?,15?,16-,18?,19?/m0/s1.

What are the key properties of 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 413.55 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70646710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).