(2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate

C16H24N2O9 — CID 123865227

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate
SMILESCC1CC(O)C(O)C(OCCNC(=O)CCC(=O)On2c(O)ccc2O)O1
InChIInChI=1S/C16H24N2O9/c1-9-8-10(19)15(24)16(26-9)25-7-6-17-11(20)2-5-14(23)27-18-12(21)3-4-13(18)22/h3-4,9-10,15-16,19,21-22,24H,2,5-8H2,1H3,(H,17,20)
InChIKeyMUNUKILENQILKY-UHFFFAOYSA-N
MW388.37 g/mol
LogP-1.38
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate (PubChem CID 123865227) has the molecular formula C16H24N2O9 and a molecular weight of 388.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate
PubChem CID123865227
Molecular FormulaC16H24N2O9
Molecular Weight388.37 g/mol
Exact Mass388.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate
SMILESCC1CC(O)C(O)C(OCCNC(=O)CCC(=O)On2c(O)ccc2O)O1
InChIInChI=1S/C16H24N2O9/c1-9-8-10(19)15(24)16(26-9)25-7-6-17-11(20)2-5-14(23)27-18-12(21)3-4-13(18)22/h3-4,9-10,15-16,19,21-22,24H,2,5-8H2,1H3,(H,17,20)
InChIKeyMUNUKILENQILKY-UHFFFAOYSA-N
XLogP-1.38
TPSA159.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate
CID 123337702
(2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
CID 123544708
(2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 123904987
CID 91242896
CID 91242896
(2R,3R,4S,6R)-2-[2-(3-hydroxy-4-methylphenyl)ethoxy]-6-methyloxane-3,4-diol
CID 118438499
(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate
CID 123990635
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90685216
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
CID 90907971
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123204234
N'-[2-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]-N-[2-(3-hydroxyoxan-2-yl)oxyethyl]pentanediamide
CID 155384355
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
CID 164830245
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 175889379

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate (CID 123865227) is (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate is CC1CC(O)C(O)C(OCCNC(=O)CCC(=O)On2c(O)ccc2O)O1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate?
The InChIKey is MUNUKILENQILKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O9/c1-9-8-10(19)15(24)16(26-9)25-7-6-17-11(20)2-5-14(23)27-18-12(21)3-4-13(18)22/h3-4,9-10,15-16,19,21-22,24H,2,5-8H2,1H3,(H,17,20).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate has a molecular weight of 388.37 g/mol, XLogP of -1.38, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate is sourced from PubChem (CID 123865227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).