1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide

C34H40N8O12+2 — CID 91826035

IUPAC1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide
SMILESO=C(NCCCN(CCCCN(CCCNC(=O)C1=[N+](O)C(=O)CC=C1)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C1=[N+](O)C(=O)CC=C1
InChIInChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-12,15-16,53-54H,1-2,7-8,13-14,17-22H2,(H2-2,35,36,47,48,51,52)/p+2
InChIKeyVJSGISIIEXEOSV-UHFFFAOYSA-P
MW752.74 g/mol
LogP-1.48
Rot. Bonds17

About 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide

1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide (PubChem CID 91826035) has the molecular formula C34H40N8O12+2 and a molecular weight of 752.74 g/mol. Its IUPAC name is 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide
PubChem CID91826035
Molecular FormulaC34H40N8O12+2
Molecular Weight752.74 g/mol
Exact Mass752.28
IUPAC Name1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide
SMILESO=C(NCCCN(CCCCN(CCCNC(=O)C1=[N+](O)C(=O)CC=C1)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C1=[N+](O)C(=O)CC=C1
InChIInChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-12,15-16,53-54H,1-2,7-8,13-14,17-22H2,(H2-2,35,36,47,48,51,52)/p+2
InChIKeyVJSGISIIEXEOSV-UHFFFAOYSA-P
XLogP-1.48
TPSA263.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.74
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide?
The IUPAC name of 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide (CID 91826035) is 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide?
The canonical SMILES for 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide is O=C(NCCCN(CCCCN(CCCNC(=O)C1=[N+](O)C(=O)CC=C1)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C1=[N+](O)C(=O)CC=C1.
What is the InChIKey of 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide?
The InChIKey is VJSGISIIEXEOSV-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-12,15-16,53-54H,1-2,7-8,13-14,17-22H2,(H2-2,35,36,47,48,51,52)/p+2.
What are the key properties of 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide?
1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide has a molecular weight of 752.74 g/mol, XLogP of -1.48, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]amino]butyl]-N-[3-[(1-hydroxy-2-oxo-3H-pyridin-1-ium-6-carbonyl)amino]propyl]-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 91826035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).