2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid

C26H23F4N4O9P — CID 18715474

IUPAC2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(C(F)(F)C(=O)O)cc1)C(=O)NC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O)c1cnccn1
InChIInChI=1S/C26H23F4N4O9P/c27-25(28,24(39)40)16-5-1-14(2-6-16)11-18(33-22(36)20-13-31-9-10-32-20)21(35)34-19(23(37)38)12-15-3-7-17(8-4-15)26(29,30)44(41,42)43/h1-10,13,18-19H,11-12H2,(H,33,36)(H,34,35)(H,37,38)(H,39,40)(H2,41,42,43)
InChIKeyZBHDIYNDWHYYBJ-UHFFFAOYSA-N
MW642.46 g/mol
LogP2.03
Rot. Bonds13

About 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid

2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid (PubChem CID 18715474) has the molecular formula C26H23F4N4O9P and a molecular weight of 642.46 g/mol. Its IUPAC name is 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid
PubChem CID18715474
Molecular FormulaC26H23F4N4O9P
Molecular Weight642.46 g/mol
Exact Mass642.11
IUPAC Name2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(C(F)(F)C(=O)O)cc1)C(=O)NC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O)c1cnccn1
InChIInChI=1S/C26H23F4N4O9P/c27-25(28,24(39)40)16-5-1-14(2-6-16)11-18(33-22(36)20-13-31-9-10-32-20)21(35)34-19(23(37)38)12-15-3-7-17(8-4-15)26(29,30)44(41,42)43/h1-10,13,18-19H,11-12H2,(H,33,36)(H,34,35)(H,37,38)(H,39,40)(H2,41,42,43)
InChIKeyZBHDIYNDWHYYBJ-UHFFFAOYSA-N
XLogP2.03
TPSA216.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.46
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859
methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 146266907
2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid
CID 18715479
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]pyrazine-2-carboxamide
CID 146576189
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
N-[(2S)-1-[[(E)-3-methylbut-1-enyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163197279
4-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10096061
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 59875004
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid
CID 146266894
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid (CID 18715474) is 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid is O=C(NC(Cc1ccc(C(F)(F)C(=O)O)cc1)C(=O)NC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O)c1cnccn1.
What is the InChIKey of 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid?
The InChIKey is ZBHDIYNDWHYYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N4O9P/c27-25(28,24(39)40)16-5-1-14(2-6-16)11-18(33-22(36)20-13-31-9-10-32-20)21(35)34-19(23(37)38)12-15-3-7-17(8-4-15)26(29,30)44(41,42)43/h1-10,13,18-19H,11-12H2,(H,33,36)(H,34,35)(H,37,38)(H,39,40)(H2,41,42,43).
What are the key properties of 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid?
2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid has a molecular weight of 642.46 g/mol, XLogP of 2.03, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid is sourced from PubChem (CID 18715474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).