2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

C17H22N6O10 — CID 135170405

About 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (PubChem CID 135170405) has the molecular formula C17H22N6O10 and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
• PubChem CID: 135170405
• Molecular Formula: C17H22N6O10
• Molecular Weight: 470.40 g/mol
• Exact Mass: 470.14
• IUPAC Name: 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
• SMILES: [N-]=[N+]=NCC(=O)NCCCCC(C(=O)O)N1C(=O)CC(=O)N(C(CCC(=O)O)C(=O)O)C1=O
• InChI: InChI=1S/C17H22N6O10/c18-21-20-8-11(24)19-6-2-1-3-9(15(29)30)22-12(25)7-13(26)23(17(22)33)10(16(31)32)4-5-14(27)28/h9-10H,1-8H2,(H,19,24)(H,27,28)(H,29,30)(H,31,32)
• InChIKey: WWLRIPXSSYHFDN-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 247.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?

The IUPAC name of 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (CID 135170405) is 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.

What is the SMILES notation for 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?

The canonical SMILES for 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is [N-]=[N+]=NCC(=O)NCCCCC(C(=O)O)N1C(=O)CC(=O)N(C(CCC(=O)O)C(=O)O)C1=O.

What is the InChIKey of 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?

The InChIKey is WWLRIPXSSYHFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O10/c18-21-20-8-11(24)19-6-2-1-3-9(15(29)30)22-12(25)7-13(26)23(17(22)33)10(16(31)32)4-5-14(27)28/h9-10H,1-8H2,(H,19,24)(H,27,28)(H,29,30)(H,31,32).

What are the key properties of 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?

2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid has a molecular weight of 470.40 g/mol, XLogP of -0.46, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is sourced from PubChem (CID 135170405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).