2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

C23H35N5O9 — CID 14741053

About 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (PubChem CID 14741053) has the molecular formula C23H35N5O9 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
• PubChem CID: 14741053
• Molecular Formula: C23H35N5O9
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(C(CCCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)O)CC1
• InChI: InChI=1S/C23H35N5O9/c29-18(6-8-28-19(30)4-5-20(28)31)24-7-2-1-3-17(23(36)37)27-13-11-25(15-21(32)33)9-10-26(12-14-27)16-22(34)35/h4-5,17H,1-3,6-16H2,(H,24,29)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: ZLZPQQFDZHIRIJ-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 188.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (CID 14741053) is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(C(CCCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?

The InChIKey is ZLZPQQFDZHIRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O9/c29-18(6-8-28-19(30)4-5-20(28)31)24-7-2-1-3-17(23(36)37)27-13-11-25(15-21(32)33)9-10-26(12-14-27)16-22(34)35/h4-5,17H,1-3,6-16H2,(H,24,29)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid has a molecular weight of 525.56 g/mol, XLogP of -1.87, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 14741053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).