3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide

C16H16N2O9 — CID 102479289

IUPAC3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide
SMILESO=C(NCCOCCNC(=O)c1occc(=O)c1O)c1occc(=O)c1O
InChIInChI=1S/C16H16N2O9/c19-9-1-5-26-13(11(9)21)15(23)17-3-7-25-8-4-18-16(24)14-12(22)10(20)2-6-27-14/h1-2,5-6,21-22H,3-4,7-8H2,(H,17,23)(H,18,24)
InChIKeyIRWNNOBKVUBCSC-UHFFFAOYSA-N
MW380.31 g/mol
LogP-0.82
Rot. Bonds8

About 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide

3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide (PubChem CID 102479289) has the molecular formula C16H16N2O9 and a molecular weight of 380.31 g/mol. Its IUPAC name is 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide
PubChem CID102479289
Molecular FormulaC16H16N2O9
Molecular Weight380.31 g/mol
Exact Mass380.09
IUPAC Name3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide
SMILESO=C(NCCOCCNC(=O)c1occc(=O)c1O)c1occc(=O)c1O
InChIInChI=1S/C16H16N2O9/c19-9-1-5-26-13(11(9)21)15(23)17-3-7-25-8-4-18-16(24)14-12(22)10(20)2-6-27-14/h1-2,5-6,21-22H,3-4,7-8H2,(H,17,23)(H,18,24)
InChIKeyIRWNNOBKVUBCSC-UHFFFAOYSA-N
XLogP-0.82
TPSA168.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-hydroxy-4-oxopyran-2-yl)methyl]acetamide
CID 90672508
2-amino-N-[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]Acetamide
CID 21524751
N-ethyl-3-hydroxy-4-oxo-4H-pyran-2-carboxamide
CID 54748756
2,2'-[Butane-1,4-diylbis(iminomethanediyl)]bis(5-hydroxy-4h-pyran-4-one)
CID 162761122
N-[4-[2,5-dihydroxy-3,6-dioxo-4-[4-(prop-2-enoylamino)butoxy]cyclohexa-1,4-dien-1-yl]oxybutyl]prop-2-enamide
CID 20213922
N-[4-[2-hydroxy-3,6-dioxo-4,5-bis[4-(prop-2-enoylamino)butoxy]cyclohexa-1,4-dien-1-yl]oxybutyl]prop-2-enamide
CID 20214066
N-(2-aminoethyl)-3-hydroxy-4-oxopyran-2-carboxamide
CID 54696509
N-[2-[bis[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-4-oxopyran-2-carboxamide
CID 59227357
N-(2-aminoethyl)-3-hydroxy-4-oxopyran-2-carboxamide;iron
CID 59283127
N-(2-aminoethyl)-3-hydroxy-4-oxopyran-2-carboxamide;gadolinium
CID 59283135
3-hydroxy-6-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethylamino]ethyl]-4-oxopyran-2,6-dicarboxamide
CID 59283139
3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide
CID 89080897

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide (CID 102479289) is 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide is O=C(NCCOCCNC(=O)c1occc(=O)c1O)c1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide?
The InChIKey is IRWNNOBKVUBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O9/c19-9-1-5-26-13(11(9)21)15(23)17-3-7-25-8-4-18-16(24)14-12(22)10(20)2-6-27-14/h1-2,5-6,21-22H,3-4,7-8H2,(H,17,23)(H,18,24).
What are the key properties of 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide?
3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide has a molecular weight of 380.31 g/mol, XLogP of -0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide is sourced from PubChem (CID 102479289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).