(2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate

C18H28N2O10 — CID 123226454

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate
SMILESO=C(CCCCC(=O)On1c(O)ccc1O)NCCOC1OC(CO)CC(O)C1O
InChIInChI=1S/C18H28N2O10/c21-10-11-9-12(22)17(27)18(29-11)28-8-7-19-13(23)3-1-2-4-16(26)30-20-14(24)5-6-15(20)25/h5-6,11-12,17-18,21-22,24-25,27H,1-4,7-10H2,(H,19,23)
InChIKeySVPWUZAFRSWDKE-UHFFFAOYSA-N
MW432.43 g/mol
LogP-1.62
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate (PubChem CID 123226454) has the molecular formula C18H28N2O10 and a molecular weight of 432.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate
PubChem CID123226454
Molecular FormulaC18H28N2O10
Molecular Weight432.43 g/mol
Exact Mass432.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate
SMILESO=C(CCCCC(=O)On1c(O)ccc1O)NCCOC1OC(CO)CC(O)C1O
InChIInChI=1S/C18H28N2O10/c21-10-11-9-12(22)17(27)18(29-11)28-8-7-19-13(23)3-1-2-4-16(26)30-20-14(24)5-6-15(20)25/h5-6,11-12,17-18,21-22,24-25,27H,1-4,7-10H2,(H,19,23)
InChIKeySVPWUZAFRSWDKE-UHFFFAOYSA-N
XLogP-1.62
TPSA179.94 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500432.43
LogP ≤ 5-1.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate (CID 123226454) is (2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate is O=C(CCCCC(=O)On1c(O)ccc1O)NCCOC1OC(CO)CC(O)C1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate?
The InChIKey is SVPWUZAFRSWDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O10/c21-10-11-9-12(22)17(27)18(29-11)28-8-7-19-13(23)3-1-2-4-16(26)30-20-14(24)5-6-15(20)25/h5-6,11-12,17-18,21-22,24-25,27H,1-4,7-10H2,(H,19,23).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate has a molecular weight of 432.43 g/mol, XLogP of -1.62, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoate is sourced from PubChem (CID 123226454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).