5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid

C17H24F4N4O7 — CID 145069228

IUPAC5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid
SMILESCC(NC(=O)C(NC(=O)CNC(=O)C(F)(F)F)C(C)C)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C17H24F4N4O7/c1-7(2)13(25-11(27)6-22-16(32)17(19,20)21)15(31)23-8(3)14(30)24-9(4-12(28)29)10(26)5-18/h7-9,13H,4-6H2,1-3H3,(H,22,32)(H,23,31)(H,24,30)(H,25,27)(H,28,29)
InChIKeyJDTLCOYUUWLZIZ-UHFFFAOYSA-N
MW472.39 g/mol
LogP-1.19
Rot. Bonds12

About 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid

5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid (PubChem CID 145069228) has the molecular formula C17H24F4N4O7 and a molecular weight of 472.39 g/mol. Its IUPAC name is 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid
PubChem CID145069228
Molecular FormulaC17H24F4N4O7
Molecular Weight472.39 g/mol
Exact Mass472.16
IUPAC Name5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid
SMILESCC(NC(=O)C(NC(=O)CNC(=O)C(F)(F)F)C(C)C)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C17H24F4N4O7/c1-7(2)13(25-11(27)6-22-16(32)17(19,20)21)15(31)23-8(3)14(30)24-9(4-12(28)29)10(26)5-18/h7-9,13H,4-6H2,1-3H3,(H,22,32)(H,23,31)(H,24,30)(H,25,27)(H,28,29)
InChIKeyJDTLCOYUUWLZIZ-UHFFFAOYSA-N
XLogP-1.19
TPSA170.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate
CID 145069227
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 145069198
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 163332236
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737
(3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 25117597
(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352339
(4R)-5-[[(2R)-1-[[(2R)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352341
5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid
CID 76839521
5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 10257668
methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 23278807

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid (CID 145069228) is 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid is CC(NC(=O)C(NC(=O)CNC(=O)C(F)(F)F)C(C)C)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid?
The InChIKey is JDTLCOYUUWLZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4N4O7/c1-7(2)13(25-11(27)6-22-16(32)17(19,20)21)15(31)23-8(3)14(30)24-9(4-12(28)29)10(26)5-18/h7-9,13H,4-6H2,1-3H3,(H,22,32)(H,23,31)(H,24,30)(H,25,27)(H,28,29).
What are the key properties of 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid?
5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid has a molecular weight of 472.39 g/mol, XLogP of -1.19, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-[[3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoyl]amino]propanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 145069228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).