(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide

C11H14N4OSSe — CID 61179305

IUPAC(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc2c1N=[Se]=N2
InChIInChI=1S/C11H14N4OSSe/c1-17-6-5-7(12)11(16)13-8-3-2-4-9-10(8)15-18-14-9/h2-4,7H,5-6,12H2,1H3,(H,13,16)/t7-/m0/s1
InChIKeyBRDPMGMHFBYQAI-ZETCQYMHSA-N
MW329.29 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide (PubChem CID 61179305) has the molecular formula C11H14N4OSSe and a molecular weight of 329.29 g/mol. Its IUPAC name is (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide
PubChem CID61179305
Molecular FormulaC11H14N4OSSe
Molecular Weight329.29 g/mol
Exact Mass330.01
IUPAC Name(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc2c1N=[Se]=N2
InChIInChI=1S/C11H14N4OSSe/c1-17-6-5-7(12)11(16)13-8-3-2-4-9-10(8)15-18-14-9/h2-4,7H,5-6,12H2,1H3,(H,13,16)/t7-/m0/s1
InChIKeyBRDPMGMHFBYQAI-ZETCQYMHSA-N
XLogP2.05
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-phenylpropanamide
CID 61179304
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104907066
(2S)-2-amino-N-(2-ethoxyphenyl)-4-methylsulfanylbutanamide
CID 22691913
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid
CID 104907999
(2S)-2-amino-N-(4-methyl-3-pyridinyl)-4-methylsulfanylbutanamide
CID 63327708
(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide
CID 61179964
(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide
CID 61154404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide (CID 61179305) is (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1cccc2c1N=[Se]=N2.
What is the InChIKey of (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is BRDPMGMHFBYQAI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N4OSSe/c1-17-6-5-7(12)11(16)13-8-3-2-4-9-10(8)15-18-14-9/h2-4,7H,5-6,12H2,1H3,(H,13,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 329.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61179305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).