3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C24H28F3N5O8 — CID 70013074

About 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70013074) has the molecular formula C24H28F3N5O8 and a molecular weight of 571.51 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70013074
• Molecular Formula: C24H28F3N5O8
• Molecular Weight: 571.51 g/mol
• Exact Mass: 571.19
• IUPAC Name: 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCCNc2ccccn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N5O6.C2HF3O2/c1-15-8-9-16(12-18(15)27(32)33)17(13-22(30)31)26-21(29)14-25-20(28)7-3-5-11-24-19-6-2-4-10-23-19;3-2(4,5)1(6)7/h2,4,6,8-10,12,17H,3,5,7,11,13-14H2,1H3,(H,23,24)(H,25,28)(H,26,29)(H,30,31);(H,6,7)
• InChIKey: HQYCPQZFRARMAO-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 200.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 70013074) is 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCCNc2ccccn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F.

What is the InChIKey of 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HQYCPQZFRARMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6.C2HF3O2/c1-15-8-9-16(12-18(15)27(32)33)17(13-22(30)31)26-21(29)14-25-20(28)7-3-5-11-24-19-6-2-4-10-23-19;3-2(4,5)1(6)7/h2,4,6,8-10,12,17H,3,5,7,11,13-14H2,1H3,(H,23,24)(H,25,28)(H,26,29)(H,30,31);(H,6,7).

What are the key properties of 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 571.51 g/mol, XLogP of 2.96, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70013074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).