(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate

C19H31N3O11 — CID 90695892

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate
SMILESCOCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H31N3O11/c1-28-10-7-20-18(26)31-12-14(13-32-19(27)21-8-11-29-2)30-9-3-4-17(25)33-22-15(23)5-6-16(22)24/h5-6,14,23-24H,3-4,7-13H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyHPJQRDNAVMXXLM-UHFFFAOYSA-N
MW477.47 g/mol
LogP-0.23
Rot. Bonds16

About (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate (PubChem CID 90695892) has the molecular formula C19H31N3O11 and a molecular weight of 477.47 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate
PubChem CID90695892
Molecular FormulaC19H31N3O11
Molecular Weight477.47 g/mol
Exact Mass477.20
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate
SMILESCOCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H31N3O11/c1-28-10-7-20-18(26)31-12-14(13-32-19(27)21-8-11-29-2)30-9-3-4-17(25)33-22-15(23)5-6-16(22)24/h5-6,14,23-24H,3-4,7-13H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyHPJQRDNAVMXXLM-UHFFFAOYSA-N
XLogP-0.23
TPSA176.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
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) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate (CID 90695892) is (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate is COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate?
The InChIKey is HPJQRDNAVMXXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O11/c1-28-10-7-20-18(26)31-12-14(13-32-19(27)21-8-11-29-2)30-9-3-4-17(25)33-22-15(23)5-6-16(22)24/h5-6,14,23-24H,3-4,7-13H2,1-2H3,(H,20,26)(H,21,27).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate has a molecular weight of 477.47 g/mol, XLogP of -0.23, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate is sourced from PubChem (CID 90695892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).