(1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C11H17N3O — CID 11424308

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C11H17N3O/c1-6(2)10(13)11(15)14-8(5-12)3-7-4-9(7)14/h6-10H,3-4,13H2,1-2H3/t7-,8+,9+,10+/m1/s1
InChIKeyMSXIAJNQLNWWOP-KATARQTJSA-N
MW207.28 g/mol
LogP0.48
Rot. Bonds2

About (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 11424308) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID11424308
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C11H17N3O/c1-6(2)10(13)11(15)14-8(5-12)3-7-4-9(7)14/h6-10H,3-4,13H2,1-2H3/t7-,8+,9+,10+/m1/s1
InChIKeyMSXIAJNQLNWWOP-KATARQTJSA-N
XLogP0.48
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10014222
(1S,3S,5S)-2-{[(2S)-3,3-dimethylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645909
(1S,3S,5S)-2-{[(2S,3S)-3-ethylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645910
(1S,3S,5S)-2-{[(2S,3R)-3-(propan-2-yl)pyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645911
(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid
CID 11405365
(1S,3S,5S)-2-[(2S)-2-amino-2-(1-ethylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid
CID 11406220
(1S,3S,5S)-2-[(2S)-pyrrolidin-2-ylcarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 11424277
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid
CID 11474372
(1S,3S,5S)-2-{[(2S,3S)-3-methylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645908
(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
CID 10242702
Ile-Pro-CN
CID 10176680
2-(S)cyano-1-isoleucylpyrrolidine
CID 11469862

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 11424308) is (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(C)[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-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is MSXIAJNQLNWWOP-KATARQTJSA-N. The full InChI is InChI=1S/C11H17N3O/c1-6(2)10(13)11(15)14-8(5-12)3-7-4-9(7)14/h6-10H,3-4,13H2,1-2H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 11424308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).