6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid

C25H28N6O6 — CID 58567086

IUPAC6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCCN(CCNCc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C25H28N6O6/c32-23(33)20-7-1-4-17(28-20)14-26-10-12-31(16-19-6-3-9-22(30-19)25(36)37)13-11-27-15-18-5-2-8-21(29-18)24(34)35/h1-9,26-27H,10-16H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyDVSBBWLDVPDIEQ-UHFFFAOYSA-N
MW508.54 g/mol
LogP1.35
Rot. Bonds15

About 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid

6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 58567086) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid
PubChem CID58567086
Molecular FormulaC25H28N6O6
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCCN(CCNCc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C25H28N6O6/c32-23(33)20-7-1-4-17(28-20)14-26-10-12-31(16-19-6-3-9-22(30-19)25(36)37)13-11-27-15-18-5-2-8-21(29-18)24(34)35/h1-9,26-27H,10-16H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyDVSBBWLDVPDIEQ-UHFFFAOYSA-N
XLogP1.35
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid (CID 58567086) is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CNCCN(CCNCc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is DVSBBWLDVPDIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6/c32-23(33)20-7-1-4-17(28-20)14-26-10-12-31(16-19-6-3-9-22(30-19)25(36)37)13-11-27-15-18-5-2-8-21(29-18)24(34)35/h1-9,26-27H,10-16H2,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid?
6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 508.54 g/mol, XLogP of 1.35, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58567086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).