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

C23H27F3N6O8 — CID 70012234

IUPAC3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCCNc2ncccn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N6O6.C2HF3O2/c1-14-6-7-15(11-17(14)27(32)33)16(12-20(30)31)26-19(29)13-25-18(28)5-2-3-8-22-21-23-9-4-10-24-21;3-2(4,5)1(6)7/h4,6-7,9-11,16H,2-3,5,8,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)(H,22,23,24);(H,6,7)
InChIKeyJFQQUJNDKFLPPD-UHFFFAOYSA-N
MW572.50 g/mol
LogP2.36
Rot. Bonds13

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

3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70012234) has the molecular formula C23H27F3N6O8 and a molecular weight of 572.50 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70012234
Molecular FormulaC23H27F3N6O8
Molecular Weight572.50 g/mol
Exact Mass572.18
IUPAC Name3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCCNc2ncccn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N6O6.C2HF3O2/c1-14-6-7-15(11-17(14)27(32)33)16(12-20(30)31)26-19(29)13-25-18(28)5-2-3-8-22-21-23-9-4-10-24-21;3-2(4,5)1(6)7/h4,6-7,9-11,16H,2-3,5,8,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)(H,22,23,24);(H,6,7)
InChIKeyJFQQUJNDKFLPPD-UHFFFAOYSA-N
XLogP2.36
TPSA213.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 52.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 70012234) is 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-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-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCCNc2ncccn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JFQQUJNDKFLPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O6.C2HF3O2/c1-14-6-7-15(11-17(14)27(32)33)16(12-20(30)31)26-19(29)13-25-18(28)5-2-3-8-22-21-23-9-4-10-24-21;3-2(4,5)1(6)7/h4,6-7,9-11,16H,2-3,5,8,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)(H,22,23,24);(H,6,7).
What are the key properties of 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 572.50 g/mol, XLogP of 2.36, 13 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-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70012234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).