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

C23H30N4O12 — CID 59283139

IUPAC3-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
SMILESO=C(NCCOCCOCCO)c1cc(=O)c(O)c(C(=O)NCCNCCNC(=O)c2occc(=O)c2O)o1
InChIInChI=1S/C23H30N4O12/c28-7-10-37-12-11-36-9-6-27-21(33)16-13-15(30)18(32)20(39-16)23(35)26-5-3-24-2-4-25-22(34)19-17(31)14(29)1-8-38-19/h1,8,13,24,28,31-32H,2-7,9-12H2,(H,25,34)(H,26,35)(H,27,33)
InChIKeyQYCCABCDOKQQAI-UHFFFAOYSA-N
MW554.51 g/mol
LogP-2.49
Rot. Bonds17

About 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

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 (PubChem CID 59283139) has the molecular formula C23H30N4O12 and a molecular weight of 554.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59283139
Molecular FormulaC23H30N4O12
Molecular Weight554.51 g/mol
Exact Mass554.19
IUPAC Name3-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
SMILESO=C(NCCOCCOCCO)c1cc(=O)c(O)c(C(=O)NCCNCCNC(=O)c2occc(=O)c2O)o1
InChIInChI=1S/C23H30N4O12/c28-7-10-37-12-11-36-9-6-27-21(33)16-13-15(30)18(32)20(39-16)23(35)26-5-3-24-2-4-25-22(34)19-17(31)14(29)1-8-38-19/h1,8,13,24,28,31-32H,2-7,9-12H2,(H,25,34)(H,26,35)(H,27,33)
InChIKeyQYCCABCDOKQQAI-UHFFFAOYSA-N
XLogP-2.49
TPSA238.90 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 5-2.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCOCCOCCO)c1cc(=O)c(O)c(C(=O)NCCNCCNC(=O)c2occc(=O)c2O)o1.
What is the InChIKey of 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?
The InChIKey is QYCCABCDOKQQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O12/c28-7-10-37-12-11-36-9-6-27-21(33)16-13-15(30)18(32)20(39-16)23(35)26-5-3-24-2-4-25-22(34)19-17(31)14(29)1-8-38-19/h1,8,13,24,28,31-32H,2-7,9-12H2,(H,25,34)(H,26,35)(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 554.51 g/mol, XLogP of -2.49, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59283139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).