4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid

C24H32F3N7O9 — CID 159713474

IUPAC4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)[15NH][13CH2][13C](=O)N[13CH2][13C](=O)N1CCN(C(=O)C(=O)N2CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N7O7.C2HF3O2/c30-16(2-1-7-29-18(32)3-4-19(29)33)24-14-17(31)25-15-20(34)26-10-12-28(13-11-26)22(36)21(35)27-8-5-23-6-9-27;3-2(4,5)1(6)7/h3-4,23H,1-2,5-15H2,(H,24,30)(H,25,31);(H,6,7)/i14+1,15+1,17+1,20+1,24+1;
InChIKeyGRPXUPSOTNGALM-SYWDFMFPSA-N
MW624.52 g/mol
LogP-3.34
Rot. Bonds8

About 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid

4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid (PubChem CID 159713474) has the molecular formula C24H32F3N7O9 and a molecular weight of 624.52 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid
PubChem CID159713474
Molecular FormulaC24H32F3N7O9
Molecular Weight624.52 g/mol
Exact Mass624.23
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)[15NH][13CH2][13C](=O)N[13CH2][13C](=O)N1CCN(C(=O)C(=O)N2CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N7O7.C2HF3O2/c30-16(2-1-7-29-18(32)3-4-19(29)33)24-14-17(31)25-15-20(34)26-10-12-28(13-11-26)22(36)21(35)27-8-5-23-6-9-27;3-2(4,5)1(6)7/h3-4,23H,1-2,5-15H2,(H,24,30)(H,25,31);(H,6,7)/i14+1,15+1,17+1,20+1,24+1;
InChIKeyGRPXUPSOTNGALM-SYWDFMFPSA-N
XLogP-3.34
TPSA205.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.52
LogP ≤ 5-3.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid (CID 159713474) is 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid is O=C(CCCN1C(=O)C=CC1=O)[15NH][13CH2][13C](=O)N[13CH2][13C](=O)N1CCN(C(=O)C(=O)N2CCNCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid?
The InChIKey is GRPXUPSOTNGALM-SYWDFMFPSA-N. The full InChI is InChI=1S/C22H31N7O7.C2HF3O2/c30-16(2-1-7-29-18(32)3-4-19(29)33)24-14-17(31)25-15-20(34)26-10-12-28(13-11-26)22(36)21(35)27-8-5-23-6-9-27;3-2(4,5)1(6)7/h3-4,23H,1-2,5-15H2,(H,24,30)(H,25,31);(H,6,7)/i14+1,15+1,17+1,20+1,24+1;.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid?
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid has a molecular weight of 624.52 g/mol, XLogP of -3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159713474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).