5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid

C22H28N4O4 — CID 175532859

IUPAC5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
SMILESCC(C)(C)CCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C22H28N4O4/c1-22(2,3)10-9-16(21(29)30)25-19(27)17(13-15-7-5-4-6-8-15)26-20(28)18-14-23-11-12-24-18/h4-8,11-12,14,16-17H,9-10,13H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyLTDXNWRWDPMOAR-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.21
Rot. Bonds9

About 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid

5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid (PubChem CID 175532859) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
PubChem CID175532859
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
SMILESCC(C)(C)CCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C22H28N4O4/c1-22(2,3)10-9-16(21(29)30)25-19(27)17(13-15-7-5-4-6-8-15)26-20(28)18-14-23-11-12-24-18/h4-8,11-12,14,16-17H,9-10,13H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyLTDXNWRWDPMOAR-UHFFFAOYSA-N
XLogP2.21
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
N-[(2S)-1-[[(E)-3-methylbut-1-enyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163197279
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]pyrazine-2-carboxamide
CID 146576189
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
[3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 68718388
2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 18715474
(2S)-4-hydroxy-2-(pyrazine-2-carbonylamino)butanoic acid
CID 107822419
N-[3-(3,4-dichlorophenyl)-1-oxo-1-[[1-oxo-3-phenyl-1-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propan-2-yl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 137365843
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 67285320
2-(pyrazine-2-carbonylamino)hexanoic acid
CID 43388148

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid?
The IUPAC name of 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid (CID 175532859) is 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid is CC(C)(C)CCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)C(=O)O.
What is the InChIKey of 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid?
The InChIKey is LTDXNWRWDPMOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)10-9-16(21(29)30)25-19(27)17(13-15-7-5-4-6-8-15)26-20(28)18-14-23-11-12-24-18/h4-8,11-12,14,16-17H,9-10,13H2,1-3H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid?
5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid has a molecular weight of 412.49 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 175532859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).