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

C17H22FN5O9 — CID 78046914

IUPAC2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNc1nc(F)ccc1[N+](=O)[O-])C(=O)O)C(=O)O
InChIInChI=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)
InChIKeyDTWRXZUIGDPJET-UHFFFAOYSA-N
MW459.39 g/mol
LogP0.78
Rot. Bonds14

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 Name2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID78046914
Molecular FormulaC17H22FN5O9
Molecular Weight459.39 g/mol
Exact Mass459.14
IUPAC Name2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNc1nc(F)ccc1[N+](=O)[O-])C(=O)O)C(=O)O
InChIInChI=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)
InChIKeyDTWRXZUIGDPJET-UHFFFAOYSA-N
XLogP0.78
TPSA221.09 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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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).