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

C19H29N5O7 — CID 67891906

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

2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 67891906) has the molecular formula C19H29N5O7 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 67891906
• Molecular Formula: C19H29N5O7
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.21
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• SMILES: CN(CCN1C(=O)C=CC1=O)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C19H29N5O7/c1-20(4-11-24-15(25)2-3-16(24)26)17(27)12-21-5-7-22(13-18(28)29)9-10-23(8-6-21)14-19(30)31/h2-3H,4-14H2,1H3,(H,28,29)(H,30,31)
• InChIKey: XNRYCFCORUJXSU-UHFFFAOYSA-N
• XLogP: -2.54
• TPSA: 142.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 67891906) is 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is CN(CCN1C(=O)C=CC1=O)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is XNRYCFCORUJXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O7/c1-20(4-11-24-15(25)2-3-16(24)26)17(27)12-21-5-7-22(13-18(28)29)9-10-23(8-6-21)14-19(30)31/h2-3H,4-14H2,1H3,(H,28,29)(H,30,31).

What are the key properties of 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 439.47 g/mol, XLogP of -2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 67891906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).