(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate

C18H28N2O11 — CID 123485813

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate
SMILESO=C(CCCCC(=O)On1c(O)ccc1O)NCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C18H28N2O11/c21-9-10-15(26)16(27)17(28)18(30-10)29-8-7-19-11(22)3-1-2-4-14(25)31-20-12(23)5-6-13(20)24/h5-6,10,15-18,21,23-24,26-28H,1-4,7-9H2,(H,19,22)
InChIKeyNWRKNDTUTJSDTA-UHFFFAOYSA-N
MW448.43 g/mol
LogP-2.65
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate (PubChem CID 123485813) has the molecular formula C18H28N2O11 and a molecular weight of 448.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate
PubChem CID123485813
Molecular FormulaC18H28N2O11
Molecular Weight448.43 g/mol
Exact Mass448.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate
SMILESO=C(CCCCC(=O)On1c(O)ccc1O)NCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C18H28N2O11/c21-9-10-15(26)16(27)17(28)18(30-10)29-8-7-19-11(22)3-1-2-4-14(25)31-20-12(23)5-6-13(20)24/h5-6,10,15-18,21,23-24,26-28H,1-4,7-9H2,(H,19,22)
InChIKeyNWRKNDTUTJSDTA-UHFFFAOYSA-N
XLogP-2.65
TPSA200.17 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500448.43
LogP ≤ 5-2.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate (CID 123485813) is (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate is O=C(CCCCC(=O)On1c(O)ccc1O)NCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate?
The InChIKey is NWRKNDTUTJSDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O11/c21-9-10-15(26)16(27)17(28)18(30-10)29-8-7-19-11(22)3-1-2-4-14(25)31-20-12(23)5-6-13(20)24/h5-6,10,15-18,21,23-24,26-28H,1-4,7-9H2,(H,19,22).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate has a molecular weight of 448.43 g/mol, XLogP of -2.65, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexanoate is sourced from PubChem (CID 123485813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).