2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C20H28F3N5O9 — CID 171364382

IUPAC2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H27N5O7.C2HF3O2/c24-14(19-3-4-23-15(25)1-2-16(23)26)11-20-5-7-21(12-17(27)28)9-10-22(8-6-20)13-18(29)30;3-2(4,5)1(6)7/h1-2H,3-13H2,(H,19,24)(H,27,28)(H,29,30);(H,6,7)
InChIKeyUXCOOSNZWCRARC-UHFFFAOYSA-N
MW539.46 g/mol
LogP-2.25
Rot. Bonds9

About 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 171364382) has the molecular formula C20H28F3N5O9 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID171364382
Molecular FormulaC20H28F3N5O9
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC Name2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H27N5O7.C2HF3O2/c24-14(19-3-4-23-15(25)1-2-16(23)26)11-20-5-7-21(12-17(27)28)9-10-22(8-6-20)13-18(29)30;3-2(4,5)1(6)7/h1-2H,3-13H2,(H,19,24)(H,27,28)(H,29,30);(H,6,7)
InChIKeyUXCOOSNZWCRARC-UHFFFAOYSA-N
XLogP-2.25
TPSA188.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 171364382) is 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UXCOOSNZWCRARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O7.C2HF3O2/c24-14(19-3-4-23-15(25)1-2-16(23)26)11-20-5-7-21(12-17(27)28)9-10-22(8-6-20)13-18(29)30;3-2(4,5)1(6)7/h1-2H,3-13H2,(H,19,24)(H,27,28)(H,29,30);(H,6,7).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 539.46 g/mol, XLogP of -2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171364382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).