[(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate

C14H28N2O9S — CID 25018453

IUPAC[(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate
SMILESCCCCC(=O)N[C@@H]1CN(C[C@@H](O)[C@H](CO)OS(=O)(=O)O)[C@H](CO)[C@H]1O
InChIInChI=1S/C14H28N2O9S/c1-2-3-4-13(20)15-9-5-16(10(7-17)14(9)21)6-11(19)12(8-18)25-26(22,23)24/h9-12,14,17-19,21H,2-8H2,1H3,(H,15,20)(H,22,23,24)/t9-,10-,11-,12+,14+/m1/s1
InChIKeyDBLMYYQPWWLKRW-SSKLVLDBSA-N
MW400.45 g/mol
LogP-2.76
Rot. Bonds11

About [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate

[(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate (PubChem CID 25018453) has the molecular formula C14H28N2O9S and a molecular weight of 400.45 g/mol. Its IUPAC name is [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate
PubChem CID25018453
Molecular FormulaC14H28N2O9S
Molecular Weight400.45 g/mol
Exact Mass400.15
IUPAC Name[(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate
SMILESCCCCC(=O)N[C@@H]1CN(C[C@@H](O)[C@H](CO)OS(=O)(=O)O)[C@H](CO)[C@H]1O
InChIInChI=1S/C14H28N2O9S/c1-2-3-4-13(20)15-9-5-16(10(7-17)14(9)21)6-11(19)12(8-18)25-26(22,23)24/h9-12,14,17-19,21H,2-8H2,1H3,(H,15,20)(H,22,23,24)/t9-,10-,11-,12+,14+/m1/s1
InChIKeyDBLMYYQPWWLKRW-SSKLVLDBSA-N
XLogP-2.76
TPSA176.86 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate
CID 59911479
(2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 131704206
N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide
CID 162571557
N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide
CID 73387637
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 90005133
[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate
CID 138148264
[2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 138216760
[2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 138226505
[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tetracosanoylamino)docosoxy]oxan-4-yl] hydrogen sulfate
CID 138186673
[2-[2-(heptacosanoylamino)-3-hydroxynonadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 138115894
[2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 78053685
[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate
CID 138220309

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate (CID 25018453) is [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate is CCCCC(=O)N[C@@H]1CN(C[C@@H](O)[C@H](CO)OS(=O)(=O)O)[C@H](CO)[C@H]1O.
What is the InChIKey of [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate?
The InChIKey is DBLMYYQPWWLKRW-SSKLVLDBSA-N. The full InChI is InChI=1S/C14H28N2O9S/c1-2-3-4-13(20)15-9-5-16(10(7-17)14(9)21)6-11(19)12(8-18)25-26(22,23)24/h9-12,14,17-19,21H,2-8H2,1H3,(H,15,20)(H,22,23,24)/t9-,10-,11-,12+,14+/m1/s1.
What are the key properties of [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate?
[(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate has a molecular weight of 400.45 g/mol, XLogP of -2.76, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate is sourced from PubChem (CID 25018453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).