2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid

C17H32N6O7 — CID 164874681

About 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid (PubChem CID 164874681) has the molecular formula C17H32N6O7 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid
• PubChem CID: 164874681
• Molecular Formula: C17H32N6O7
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.23
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid
• SMILES: NNCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C17H32N6O7/c18-20-4-3-19-14(24)2-1-13(17(29)30)23-9-7-21(11-15(25)26)5-6-22(8-10-23)12-16(27)28/h13,20H,1-12,18H2,(H,19,24)(H,25,26)(H,27,28)(H,29,30)
• InChIKey: HBWIVSBPHDWKTA-UHFFFAOYSA-N
• XLogP: -3.11
• TPSA: 188.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid (CID 164874681) is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid is NNCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid?

The InChIKey is HBWIVSBPHDWKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O7/c18-20-4-3-19-14(24)2-1-13(17(29)30)23-9-7-21(11-15(25)26)5-6-22(8-10-23)12-16(27)28/h13,20H,1-12,18H2,(H,19,24)(H,25,26)(H,27,28)(H,29,30).

What are the key properties of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid?

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid has a molecular weight of 432.48 g/mol, XLogP of -3.11, 12 rotatable bonds, 6 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]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 164874681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).