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

C22H26FN5O2 — CID 70998027

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H](c1cccc(F)c1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C22H26FN5O2/c1-12(13-3-2-4-15(23)5-13)27-17-8-20(22(27)30)26(10-17)11-18(25)21(29)28-16(9-24)6-14-7-19(14)28/h2-5,12,14,16-20H,6-8,10-11,25H2,1H3/t12-,14-,16+,17+,18+,19+,20+/m1/s1
InChIKeyDCTOKFRLUNGYOX-WVHMDCROSA-N
MW411.48 g/mol
LogP1.01
Rot. Bonds5

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

(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70998027) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70998027
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H](c1cccc(F)c1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C22H26FN5O2/c1-12(13-3-2-4-15(23)5-13)27-17-8-20(22(27)30)26(10-17)11-18(25)21(29)28-16(9-24)6-14-7-19(14)28/h2-5,12,14,16-20H,6-8,10-11,25H2,1H3/t12-,14-,16+,17+,18+,19+,20+/m1/s1
InChIKeyDCTOKFRLUNGYOX-WVHMDCROSA-N
XLogP1.01
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642129
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide
CID 70932797
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide
CID 70932802
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 70932801
(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(4-methylphenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642981
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998228
4-[(1S)-1-[(1R,4R)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 59143139
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-(4-isocyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143248
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[bis(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 140511173
(1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71000398
3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 58253301
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998175

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70998027) is (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@H](c1cccc(F)c1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is DCTOKFRLUNGYOX-WVHMDCROSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-12(13-3-2-4-15(23)5-13)27-17-8-20(22(27)30)26(10-17)11-18(25)21(29)28-16(9-24)6-14-7-19(14)28/h2-5,12,14,16-20H,6-8,10-11,25H2,1H3/t12-,14-,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 411.48 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 70998027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).