3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C22H25F3N6O8 — CID 70012506

IUPAC3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCNc2ncccn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N6O6.C2HF3O2/c1-13-5-6-14(10-16(13)26(31)32)15(11-19(29)30)25-18(28)12-24-17(27)4-2-7-21-20-22-8-3-9-23-20;3-2(4,5)1(6)7/h3,5-6,8-10,15H,2,4,7,11-12H2,1H3,(H,24,27)(H,25,28)(H,29,30)(H,21,22,23);(H,6,7)
InChIKeyFNTKHHNOXPFTFF-UHFFFAOYSA-N
MW558.47 g/mol
LogP1.97
Rot. Bonds12

About 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70012506) has the molecular formula C22H25F3N6O8 and a molecular weight of 558.47 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70012506
Molecular FormulaC22H25F3N6O8
Molecular Weight558.47 g/mol
Exact Mass558.17
IUPAC Name3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCNc2ncccn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N6O6.C2HF3O2/c1-13-5-6-14(10-16(13)26(31)32)15(11-19(29)30)25-18(28)12-24-17(27)4-2-7-21-20-22-8-3-9-23-20;3-2(4,5)1(6)7/h3,5-6,8-10,15H,2,4,7,11-12H2,1H3,(H,24,27)(H,25,28)(H,29,30)(H,21,22,23);(H,6,7)
InChIKeyFNTKHHNOXPFTFF-UHFFFAOYSA-N
XLogP1.97
TPSA213.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.47
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 70012506) is 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCNc2ncccn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FNTKHHNOXPFTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O6.C2HF3O2/c1-13-5-6-14(10-16(13)26(31)32)15(11-19(29)30)25-18(28)12-24-17(27)4-2-7-21-20-22-8-3-9-23-20;3-2(4,5)1(6)7/h3,5-6,8-10,15H,2,4,7,11-12H2,1H3,(H,24,27)(H,25,28)(H,29,30)(H,21,22,23);(H,6,7).
What are the key properties of 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 558.47 g/mol, XLogP of 1.97, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70012506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).