(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-phenylpropanamide

C15H14N4OSe — CID 61179304

IUPAC(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1cccc2c1N=[Se]=N2
InChIInChI=1S/C15H14N4OSe/c16-11(9-10-5-2-1-3-6-10)15(20)17-12-7-4-8-13-14(12)19-21-18-13/h1-8,11H,9,16H2,(H,17,20)/t11-/m0/s1
InChIKeyVWBXCPCFVXJSBJ-NSHDSACASA-N
MW345.26 g/mol
LogP2.54
Rot. Bonds4

About (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-phenylpropanamide

(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-phenylpropanamide (PubChem CID 61179304) has the molecular formula C15H14N4OSe and a molecular weight of 345.26 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)-3-phenylpropanamide.

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)-3-phenylpropanamide
PubChem CID61179304
Molecular FormulaC15H14N4OSe
Molecular Weight345.26 g/mol
Exact Mass346.03
IUPAC Name(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1cccc2c1N=[Se]=N2
InChIInChI=1S/C15H14N4OSe/c16-11(9-10-5-2-1-3-6-10)15(20)17-12-7-4-8-13-14(12)19-21-18-13/h1-8,11H,9,16H2,(H,17,20)/t11-/m0/s1
InChIKeyVWBXCPCFVXJSBJ-NSHDSACASA-N
XLogP2.54
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-phenylpropanamide 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)-4-methylsulfanylbutanamide
CID 61179305
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
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(2S)-2-amino-N-(2-methyl-3-pyridinyl)-3-phenylpropanamide
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2-amino-N-[2-(dimethylamino)phenyl]-3-phenylpropanamide
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(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
(2S)-2-amino-N-(5-methyl-1H-pyrazol-4-yl)-3-phenylpropanamide
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CID 22691247
2-amino-N-(2,4-difluorophenyl)-3-phenylpropanamide
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(2S)-2-amino-N-(2,4-dibromophenyl)-3-phenylpropanamide
CID 61180359
(2R)-2-amino-N-(2,3,4,5,6-pentamethylphenyl)-3-phenylpropanamide
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2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950

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)-3-phenylpropanamide?
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)-3-phenylpropanamide (CID 61179304) is (2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-phenylpropanamide.
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)-3-phenylpropanamide?
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)-3-phenylpropanamide is N[C@@H](Cc1ccccc1)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)-3-phenylpropanamide?
The InChIKey is VWBXCPCFVXJSBJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H14N4OSe/c16-11(9-10-5-2-1-3-6-10)15(20)17-12-7-4-8-13-14(12)19-21-18-13/h1-8,11H,9,16H2,(H,17,20)/t11-/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)-3-phenylpropanamide?
(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-phenylpropanamide has a molecular weight of 345.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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)-3-phenylpropanamide is sourced from PubChem (CID 61179304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).