4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid

C18H24F3N5O7 — CID 175422130

IUPAC4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(NCc1ccncc1)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O5.C2HF3O2/c1-9(19-8-11-3-5-18-6-4-11)14(23)20-10(2)15(24)21-12(16(25)26)7-13(17)22;3-2(4,5)1(6)7/h3-6,9-10,12,19H,7-8H2,1-2H3,(H2,17,22)(H,20,23)(H,21,24)(H,25,26);(H,6,7)
InChIKeyXDQKWLYPRJVIDW-UHFFFAOYSA-N
MW479.41 g/mol
LogP-0.86
Rot. Bonds10

About 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid

4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175422130) has the molecular formula C18H24F3N5O7 and a molecular weight of 479.41 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175422130
Molecular FormulaC18H24F3N5O7
Molecular Weight479.41 g/mol
Exact Mass479.16
IUPAC Name4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(NCc1ccncc1)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O5.C2HF3O2/c1-9(19-8-11-3-5-18-6-4-11)14(23)20-10(2)15(24)21-12(16(25)26)7-13(17)22;3-2(4,5)1(6)7/h3-6,9-10,12,19H,7-8H2,1-2H3,(H2,17,22)(H,20,23)(H,21,24)(H,25,26);(H,6,7)
InChIKeyXDQKWLYPRJVIDW-UHFFFAOYSA-N
XLogP-0.86
TPSA200.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid (CID 175422130) is 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid is CC(NCc1ccncc1)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XDQKWLYPRJVIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5.C2HF3O2/c1-9(19-8-11-3-5-18-6-4-11)14(23)20-10(2)15(24)21-12(16(25)26)7-13(17)22;3-2(4,5)1(6)7/h3-6,9-10,12,19H,7-8H2,1-2H3,(H2,17,22)(H,20,23)(H,21,24)(H,25,26);(H,6,7).
What are the key properties of 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid?
4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 479.41 g/mol, XLogP of -0.86, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[2-[2-(pyridin-4-ylmethylamino)propanoylamino]propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175422130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).