1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

C28H31N5O2 — CID 70647158

About 1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70647158) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-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-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 70647158
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: 1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• SMILES: N#CC1CCCN1C(=O)C(N)CN1C[C@@H]2CC1C(=O)N2C1c2ccccc2CCc2ccccc21
• InChI: InChI=1S/C28H31N5O2/c29-15-20-8-5-13-32(20)27(34)24(30)17-31-16-21-14-25(31)28(35)33(21)26-22-9-3-1-6-18(22)11-12-19-7-2-4-10-23(19)26/h1-4,6-7,9-10,20-21,24-26H,5,8,11-14,16-17,30H2/t20?,21-,24?,25?/m0/s1
• InChIKey: FRFIBFKYJAOCAR-MVPSRNBRSA-N
• XLogP: 2.00
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-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-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 70647158) is 1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-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-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-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-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)C(N)CN1C[C@@H]2CC1C(=O)N2C1c2ccccc2CCc2ccccc21.

What is the InChIKey of 1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The InChIKey is FRFIBFKYJAOCAR-MVPSRNBRSA-N. The full InChI is InChI=1S/C28H31N5O2/c29-15-20-8-5-13-32(20)27(34)24(30)17-31-16-21-14-25(31)28(35)33(21)26-22-9-3-1-6-18(22)11-12-19-7-2-4-10-23(19)26/h1-4,6-7,9-10,20-21,24-26H,5,8,11-14,16-17,30H2/t20?,21-,24?,25?/m0/s1.

What are the key properties of 1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-3-[(4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70647158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).