2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid

C17H22FN5O9 — CID 78046914

About 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 78046914) has the molecular formula C17H22FN5O9 and a molecular weight of 459.39 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 78046914
• Molecular Formula: C17H22FN5O9
• Molecular Weight: 459.39 g/mol
• Exact Mass: 459.14
• IUPAC Name: 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNc1nc(F)ccc1[N+](=O)[O-])C(=O)O)C(=O)O
• InChI: InChI=1S/C17H22FN5O9/c18-12-6-5-11(23(31)32)14(22-12)19-8-2-1-3-9(15(26)27)20-17(30)21-10(16(28)29)4-7-13(24)25/h5-6,9-10H,1-4,7-8H2,(H,19,22)(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)
• InChIKey: DTWRXZUIGDPJET-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 221.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.39
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 78046914) is 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNc1nc(F)ccc1[N+](=O)[O-])C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is DTWRXZUIGDPJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O9/c18-12-6-5-11(23(31)32)14(22-12)19-8-2-1-3-9(15(26)27)20-17(30)21-10(16(28)29)4-7-13(24)25/h5-6,9-10H,1-4,7-8H2,(H,19,22)(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30).

What are the key properties of 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 459.39 g/mol, XLogP of 0.78, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 78046914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).