2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid

C25H28FN5O10 — CID 155338465

IUPAC2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N(O)C(CCCCNC(=O)c1ccc(NC(=O)c2ccc(F)nc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C25H28FN5O10/c26-19-10-6-15(13-28-19)22(35)29-16-7-4-14(5-8-16)21(34)27-12-2-1-3-18(24(38)39)31(41)25(40)30-17(23(36)37)9-11-20(32)33/h4-8,10,13,17-18,41H,1-3,9,11-12H2,(H,27,34)(H,29,35)(H,30,40)(H,32,33)(H,36,37)(H,38,39)
InChIKeyHLLWNBVFLHKBIH-UHFFFAOYSA-N
MW577.52 g/mol
LogP1.55
Rot. Bonds15

About 2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid

2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid (PubChem CID 155338465) has the molecular formula C25H28FN5O10 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid
PubChem CID155338465
Molecular FormulaC25H28FN5O10
Molecular Weight577.52 g/mol
Exact Mass577.18
IUPAC Name2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N(O)C(CCCCNC(=O)c1ccc(NC(=O)c2ccc(F)nc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C25H28FN5O10/c26-19-10-6-15(13-28-19)22(35)29-16-7-4-14(5-8-16)21(34)27-12-2-1-3-18(24(38)39)31(41)25(40)30-17(23(36)37)9-11-20(32)33/h4-8,10,13,17-18,41H,1-3,9,11-12H2,(H,27,34)(H,29,35)(H,30,40)(H,32,33)(H,36,37)(H,38,39)
InChIKeyHLLWNBVFLHKBIH-UHFFFAOYSA-N
XLogP1.55
TPSA235.56 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 51.55
H-Bond Donors ≤ 57
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': 'hydroxamic_acid', '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-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid (CID 155338465) is 2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)N(O)C(CCCCNC(=O)c1ccc(NC(=O)c2ccc(F)nc2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid?
The InChIKey is HLLWNBVFLHKBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O10/c26-19-10-6-15(13-28-19)22(35)29-16-7-4-14(5-8-16)21(34)27-12-2-1-3-18(24(38)39)31(41)25(40)30-17(23(36)37)9-11-20(32)33/h4-8,10,13,17-18,41H,1-3,9,11-12H2,(H,27,34)(H,29,35)(H,30,40)(H,32,33)(H,36,37)(H,38,39).
What are the key properties of 2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid?
2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid has a molecular weight of 577.52 g/mol, XLogP of 1.55, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 155338465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).