2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid

C18H26N4O8 — CID 71027472

IUPAC2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(CCN2C(=O)C=CC2=O)N(CC(=O)O)CC1
InChIInChI=1S/C18H26N4O8/c23-14-1-2-15(24)22(14)4-3-13-9-20(11-17(27)28)6-5-19(10-16(25)26)7-8-21(13)12-18(29)30/h1-2,13H,3-12H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyLLAVOUYDHJKNCA-UHFFFAOYSA-N
MW426.43 g/mol
LogP-2.16
Rot. Bonds9

About 2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 71027472) has the molecular formula C18H26N4O8 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID71027472
Molecular FormulaC18H26N4O8
Molecular Weight426.43 g/mol
Exact Mass426.18
IUPAC Name2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(CCN2C(=O)C=CC2=O)N(CC(=O)O)CC1
InChIInChI=1S/C18H26N4O8/c23-14-1-2-15(24)22(14)4-3-13-9-20(11-17(27)28)6-5-19(10-16(25)26)7-8-21(13)12-18(29)30/h1-2,13H,3-12H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyLLAVOUYDHJKNCA-UHFFFAOYSA-N
XLogP-2.16
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 71027472) is 2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CC(CCN2C(=O)C=CC2=O)N(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is LLAVOUYDHJKNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O8/c23-14-1-2-15(24)22(14)4-3-13-9-20(11-17(27)28)6-5-19(10-16(25)26)7-8-21(13)12-18(29)30/h1-2,13H,3-12H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 426.43 g/mol, XLogP of -2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 71027472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).