(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C24H29FN4O2 — CID 58253452

IUPAC(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2C(C)(C)c1ccc(F)cc1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H29FN4O2/c1-14(22(30)28-18(11-26)8-15-9-20(15)28)12-27-13-19-10-21(27)23(31)29(19)24(2,3)16-4-6-17(25)7-5-16/h4-7,14-15,18-21H,8-10,12-13H2,1-3H3/t14-,15+,18-,19+,20?,21+/m0/s1
InChIKeyFJQQYVFNLYDJIB-KMAVKLTQSA-N
MW424.52 g/mol
LogP2.49
Rot. Bonds5

About (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 58253452) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID58253452
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2C(C)(C)c1ccc(F)cc1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H29FN4O2/c1-14(22(30)28-18(11-26)8-15-9-20(15)28)12-27-13-19-10-21(27)23(31)29(19)24(2,3)16-4-6-17(25)7-5-16/h4-7,14-15,18-21H,8-10,12-13H2,1-3H3/t14-,15+,18-,19+,20?,21+/m0/s1
InChIKeyFJQQYVFNLYDJIB-KMAVKLTQSA-N
XLogP2.49
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 58253452) is (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2C(C)(C)c1ccc(F)cc1)C(=O)N1C2C[C@H]2C[C@H]1C#N.
What is the InChIKey of (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is FJQQYVFNLYDJIB-KMAVKLTQSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-14(22(30)28-18(11-26)8-15-9-20(15)28)12-27-13-19-10-21(27)23(31)29(19)24(2,3)16-4-6-17(25)7-5-16/h4-7,14-15,18-21H,8-10,12-13H2,1-3H3/t14-,15+,18-,19+,20?,21+/m0/s1.
What are the key properties of (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 424.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 58253452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).