(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide

C13H18N6O — CID 50995557

IUPAC(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2nccnc2C#N)C1
InChIInChI=1S/C13H18N6O/c1-2-10(15)13(20)18-9-3-6-19(8-9)12-11(7-14)16-4-5-17-12/h4-5,9-10H,2-3,6,8,15H2,1H3,(H,18,20)/t9-,10-/m0/s1
InChIKeyACERGPMVHLLCMU-UWVGGRQHSA-N
MW274.33 g/mol
LogP-0.22
Rot. Bonds4

About (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide

(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide (PubChem CID 50995557) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide
PubChem CID50995557
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2nccnc2C#N)C1
InChIInChI=1S/C13H18N6O/c1-2-10(15)13(20)18-9-3-6-19(8-9)12-11(7-14)16-4-5-17-12/h4-5,9-10H,2-3,6,8,15H2,1H3,(H,18,20)/t9-,10-/m0/s1
InChIKeyACERGPMVHLLCMU-UWVGGRQHSA-N
XLogP-0.22
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide (CID 50995557) is (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide is CC[C@H](N)C(=O)N[C@H]1CCN(c2nccnc2C#N)C1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide?
The InChIKey is ACERGPMVHLLCMU-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N6O/c1-2-10(15)13(20)18-9-3-6-19(8-9)12-11(7-14)16-4-5-17-12/h4-5,9-10H,2-3,6,8,15H2,1H3,(H,18,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide?
(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide has a molecular weight of 274.33 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 50995557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).